21-(8-anthracen-9-yldibenzothiophen-2-yl)-13-phenyl-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaene;26-(8-anthracen-2-yldibenzothiophen-2-yl)-3-phenyl-3-azaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24(29),25,27-tetradecaene;21-(8-naphthalen-2-yldibenzothiophen-2-yl)-14-phenyl-14-azaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene;26-(8-naphthalen-1-yldibenzothiophen-2-yl)-3-phenyl-3-azaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24(29),25,27-tetradecaene

C232H136N4S4 — CID 164951845

About 21-(8-anthracen-9-yldibenzothiophen-2-yl)-13-phenyl-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaene;26-(8-anthracen-2-yldibenzothiophen-2-yl)-3-phenyl-3-azaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24(29),25,27-tetradecaene;21-(8-naphthalen-2-yldibenzothiophen-2-yl)-14-phenyl-14-azaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene;26-(8-naphthalen-1-yldibenzothiophen-2-yl)-3-phenyl-3-azaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24(29),25,27-tetradecaene

21-(8-anthracen-9-yldibenzothiophen-2-yl)-13-phenyl-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaene;26-(8-anthracen-2-yldibenzothiophen-2-yl)-3-phenyl-3-azaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24(29),25,27-tetradecaene;21-(8-naphthalen-2-yldibenzothiophen-2-yl)-14-phenyl-14-azaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene;26-(8-naphthalen-1-yldibenzothiophen-2-yl)-3-phenyl-3-azaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24(29),25,27-tetradecaene (PubChem CID 164951845) has the molecular formula C232H136N4S4 and a molecular weight of 3107.94 g/mol. Its IUPAC name is 21-(8-anthracen-9-yldibenzothiophen-2-yl)-13-phenyl-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaene;26-(8-anthracen-2-yldibenzothiophen-2-yl)-3-phenyl-3-azaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24(29),25,27-tetradecaene;21-(8-naphthalen-2-yldibenzothiophen-2-yl)-14-phenyl-14-azaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene;26-(8-naphthalen-1-yldibenzothiophen-2-yl)-3-phenyl-3-azaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24(29),25,27-tetradecaene.

Molecular Properties

• Compound Name: 21-(8-anthracen-9-yldibenzothiophen-2-yl)-13-phenyl-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaene;26-(8-anthracen-2-yldibenzothiophen-2-yl)-3-phenyl-3-azaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24(29),25,27-tetradecaene;21-(8-naphthalen-2-yldibenzothiophen-2-yl)-14-phenyl-14-azaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene;26-(8-naphthalen-1-yldibenzothiophen-2-yl)-3-phenyl-3-azaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24(29),25,27-tetradecaene
• PubChem CID: 164951845
• Molecular Formula: C232H136N4S4
• Molecular Weight: 3107.94 g/mol
• Exact Mass: 3104.96
• IUPAC Name: 21-(8-anthracen-9-yldibenzothiophen-2-yl)-13-phenyl-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaene;26-(8-anthracen-2-yldibenzothiophen-2-yl)-3-phenyl-3-azaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24(29),25,27-tetradecaene;21-(8-naphthalen-2-yldibenzothiophen-2-yl)-14-phenyl-14-azaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene;26-(8-naphthalen-1-yldibenzothiophen-2-yl)-3-phenyl-3-azaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24(29),25,27-tetradecaene
• SMILES: c1ccc(-n2c3cc4c5ccc(-c6ccc7sc8ccc(-c9ccc%10ccccc%10c9)cc8c7c6)cc5c5ccccc5c4cc3c3c4ccccc4ccc32)cc1.c1ccc(-n2c3cc4ccccc4cc3c3ccc4c5ccccc5c5cc(-c6ccc7sc8ccc(-c9ccc%10cc%11ccccc%11cc%10c9)cc8c7c6)ccc5c4c32)cc1.c1ccc(-n2c3ccc4ccccc4c3c3c4c5ccccc5c5cc(-c6ccc7sc8ccc(-c9c%10ccccc%10cc%10ccccc9%10)cc8c7c6)ccc5c4ccc32)cc1.c1ccc(-n2c3ccc4ccccc4c3c3ccc4c5ccccc5c5cc(-c6ccc7sc8ccc(-c9cccc%10ccccc9%10)cc8c7c6)ccc5c4c32)cc1
• InChI: InChI=1S/2C60H35NS.2C56H33NS/c1-2-15-42(16-3-1)61-53-28-23-36-12-4-7-17-43(36)59(53)60-54(61)29-27-49-47-26-22-37(33-50(47)46-20-10-11-21-48(46)58(49)60)38-24-30-55-51(34-38)52-35-41(25-31-56(52)62-55)57-44-18-8-5-13-39(44)32-40-14-6-9-19-45(40)57;1-2-14-46(15-3-1)61-56-35-39-13-7-6-12-38(39)32-53(56)51-25-24-49-47-16-8-9-17-48(47)52-31-42(20-23-50(52)59(49)60(51)61)44-22-27-58-55(34-44)54-33-43(21-26-57(54)62-58)40-18-19-41-28-36-10-4-5-11-37(36)29-45(41)30-40;1-2-14-39(15-3-1)57-51-28-22-35-12-5-7-17-42(35)54(51)47-27-26-45-43-18-8-9-19-44(43)48-31-36(21-25-46(48)55(45)56(47)57)37-23-29-52-49(32-37)50-33-38(24-30-53(50)58-52)41-20-10-13-34-11-4-6-16-40(34)41;1-2-13-41(14-3-1)57-52-25-21-35-11-6-7-15-42(35)56(52)51-32-47-44-17-9-8-16-43(44)46-29-38(20-24-45(46)48(47)33-53(51)57)40-23-27-55-50(31-40)49-30-39(22-26-54(49)58-55)37-19-18-34-10-4-5-12-36(34)28-37/h2*1-35H;2*1-33H
• InChIKey: AQCUCGCZWFPGQC-UHFFFAOYSA-N
• XLogP: 67.31
• TPSA: 19.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 240
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3107.94
LogP ≤ 5	67.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 21-(8-anthracen-9-yldibenzothiophen-2-yl)-13-phenyl-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaene;26-(8-anthracen-2-yldibenzothiophen-2-yl)-3-phenyl-3-azaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24(29),25,27-tetradecaene;21-(8-naphthalen-2-yldibenzothiophen-2-yl)-14-phenyl-14-azaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene;26-(8-naphthalen-1-yldibenzothiophen-2-yl)-3-phenyl-3-azaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24(29),25,27-tetradecaene?

The IUPAC name of 21-(8-anthracen-9-yldibenzothiophen-2-yl)-13-phenyl-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaene;26-(8-anthracen-2-yldibenzothiophen-2-yl)-3-phenyl-3-azaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24(29),25,27-tetradecaene;21-(8-naphthalen-2-yldibenzothiophen-2-yl)-14-phenyl-14-azaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene;26-(8-naphthalen-1-yldibenzothiophen-2-yl)-3-phenyl-3-azaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24(29),25,27-tetradecaene (CID 164951845) is 21-(8-anthracen-9-yldibenzothiophen-2-yl)-13-phenyl-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaene;26-(8-anthracen-2-yldibenzothiophen-2-yl)-3-phenyl-3-azaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24(29),25,27-tetradecaene;21-(8-naphthalen-2-yldibenzothiophen-2-yl)-14-phenyl-14-azaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene;26-(8-naphthalen-1-yldibenzothiophen-2-yl)-3-phenyl-3-azaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24(29),25,27-tetradecaene.

What is the SMILES notation for 21-(8-anthracen-9-yldibenzothiophen-2-yl)-13-phenyl-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaene;26-(8-anthracen-2-yldibenzothiophen-2-yl)-3-phenyl-3-azaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24(29),25,27-tetradecaene;21-(8-naphthalen-2-yldibenzothiophen-2-yl)-14-phenyl-14-azaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene;26-(8-naphthalen-1-yldibenzothiophen-2-yl)-3-phenyl-3-azaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24(29),25,27-tetradecaene?

The canonical SMILES for 21-(8-anthracen-9-yldibenzothiophen-2-yl)-13-phenyl-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaene;26-(8-anthracen-2-yldibenzothiophen-2-yl)-3-phenyl-3-azaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24(29),25,27-tetradecaene;21-(8-naphthalen-2-yldibenzothiophen-2-yl)-14-phenyl-14-azaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene;26-(8-naphthalen-1-yldibenzothiophen-2-yl)-3-phenyl-3-azaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24(29),25,27-tetradecaene is c1ccc(-n2c3cc4c5ccc(-c6ccc7sc8ccc(-c9ccc%10ccccc%10c9)cc8c7c6)cc5c5ccccc5c4cc3c3c4ccccc4ccc32)cc1.c1ccc(-n2c3cc4ccccc4cc3c3ccc4c5ccccc5c5cc(-c6ccc7sc8ccc(-c9ccc%10cc%11ccccc%11cc%10c9)cc8c7c6)ccc5c4c32)cc1.c1ccc(-n2c3ccc4ccccc4c3c3c4c5ccccc5c5cc(-c6ccc7sc8ccc(-c9c%10ccccc%10cc%10ccccc9%10)cc8c7c6)ccc5c4ccc32)cc1.c1ccc(-n2c3ccc4ccccc4c3c3ccc4c5ccccc5c5cc(-c6ccc7sc8ccc(-c9cccc%10ccccc9%10)cc8c7c6)ccc5c4c32)cc1.

What is the InChIKey of 21-(8-anthracen-9-yldibenzothiophen-2-yl)-13-phenyl-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaene;26-(8-anthracen-2-yldibenzothiophen-2-yl)-3-phenyl-3-azaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24(29),25,27-tetradecaene;21-(8-naphthalen-2-yldibenzothiophen-2-yl)-14-phenyl-14-azaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene;26-(8-naphthalen-1-yldibenzothiophen-2-yl)-3-phenyl-3-azaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24(29),25,27-tetradecaene?

The InChIKey is AQCUCGCZWFPGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C60H35NS.2C56H33NS/c1-2-15-42(16-3-1)61-53-28-23-36-12-4-7-17-43(36)59(53)60-54(61)29-27-49-47-26-22-37(33-50(47)46-20-10-11-21-48(46)58(49)60)38-24-30-55-51(34-38)52-35-41(25-31-56(52)62-55)57-44-18-8-5-13-39(44)32-40-14-6-9-19-45(40)57;1-2-14-46(15-3-1)61-56-35-39-13-7-6-12-38(39)32-53(56)51-25-24-49-47-16-8-9-17-48(47)52-31-42(20-23-50(52)59(49)60(51)61)44-22-27-58-55(34-44)54-33-43(21-26-57(54)62-58)40-18-19-41-28-36-10-4-5-11-37(36)29-45(41)30-40;1-2-14-39(15-3-1)57-51-28-22-35-12-5-7-17-42(35)54(51)47-27-26-45-43-18-8-9-19-44(43)48-31-36(21-25-46(48)55(45)56(47)57)37-23-29-52-49(32-37)50-33-38(24-30-53(50)58-52)41-20-10-13-34-11-4-6-16-40(34)41;1-2-13-41(14-3-1)57-52-25-21-35-11-6-7-15-42(35)56(52)51-32-47-44-17-9-8-16-43(44)46-29-38(20-24-45(46)48(47)33-53(51)57)40-23-27-55-50(31-40)49-30-39(22-26-54(49)58-55)37-19-18-34-10-4-5-12-36(34)28-37/h2*1-35H;2*1-33H.

What are the key properties of 21-(8-anthracen-9-yldibenzothiophen-2-yl)-13-phenyl-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaene;26-(8-anthracen-2-yldibenzothiophen-2-yl)-3-phenyl-3-azaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24(29),25,27-tetradecaene;21-(8-naphthalen-2-yldibenzothiophen-2-yl)-14-phenyl-14-azaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene;26-(8-naphthalen-1-yldibenzothiophen-2-yl)-3-phenyl-3-azaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24(29),25,27-tetradecaene?

21-(8-anthracen-9-yldibenzothiophen-2-yl)-13-phenyl-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaene;26-(8-anthracen-2-yldibenzothiophen-2-yl)-3-phenyl-3-azaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24(29),25,27-tetradecaene;21-(8-naphthalen-2-yldibenzothiophen-2-yl)-14-phenyl-14-azaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene;26-(8-naphthalen-1-yldibenzothiophen-2-yl)-3-phenyl-3-azaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24(29),25,27-tetradecaene has a molecular weight of 3107.94 g/mol, XLogP of 67.31, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(8-anthracen-9-yldibenzothiophen-2-yl)-13-phenyl-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18(23),19,21,24,26,28-tetradecaene;26-(8-anthracen-2-yldibenzothiophen-2-yl)-3-phenyl-3-azaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4,6,8,10,12,15,18,20,22,24(29),25,27-tetradecaene;21-(8-naphthalen-2-yldibenzothiophen-2-yl)-14-phenyl-14-azaheptacyclo[15.12.0.03,15.04,13.05,10.018,23.024,29]nonacosa-1,3(15),4(13),5,7,9,11,16,18(23),19,21,24,26,28-tetradecaene;26-(8-naphthalen-1-yldibenzothiophen-2-yl)-3-phenyl-3-azaheptacyclo[15.12.0.02,14.04,13.07,12.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24(29),25,27-tetradecaene is sourced from PubChem (CID 164951845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).