5-[8-(7,7-dimethyl-7a,11a-dihydrobenzo[c]fluoren-5-yl)dibenzothiophen-2-yl]-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;5-(7-naphthalen-1-yldibenzothiophen-3-yl)-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;10-(8-perylen-3-yldibenzothiophen-2-yl)-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene;22-phenyl-10-(8-triphenylen-2-yldibenzothiophen-2-yl)-22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaene

C235H142N4S4 — CID 165027988

About 5-[8-(7,7-dimethyl-7a,11a-dihydrobenzo[c]fluoren-5-yl)dibenzothiophen-2-yl]-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;5-(7-naphthalen-1-yldibenzothiophen-3-yl)-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;10-(8-perylen-3-yldibenzothiophen-2-yl)-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene;22-phenyl-10-(8-triphenylen-2-yldibenzothiophen-2-yl)-22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaene

5-[8-(7,7-dimethyl-7a,11a-dihydrobenzo[c]fluoren-5-yl)dibenzothiophen-2-yl]-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;5-(7-naphthalen-1-yldibenzothiophen-3-yl)-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;10-(8-perylen-3-yldibenzothiophen-2-yl)-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene;22-phenyl-10-(8-triphenylen-2-yldibenzothiophen-2-yl)-22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaene (PubChem CID 165027988) has the molecular formula C235H142N4S4 and a molecular weight of 3150.02 g/mol. Its IUPAC name is 5-[8-(7,7-dimethyl-7a,11a-dihydrobenzo[c]fluoren-5-yl)dibenzothiophen-2-yl]-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;5-(7-naphthalen-1-yldibenzothiophen-3-yl)-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;10-(8-perylen-3-yldibenzothiophen-2-yl)-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene;22-phenyl-10-(8-triphenylen-2-yldibenzothiophen-2-yl)-22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaene.

Molecular Properties

• Compound Name: 5-[8-(7,7-dimethyl-7a,11a-dihydrobenzo[c]fluoren-5-yl)dibenzothiophen-2-yl]-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;5-(7-naphthalen-1-yldibenzothiophen-3-yl)-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;10-(8-perylen-3-yldibenzothiophen-2-yl)-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene;22-phenyl-10-(8-triphenylen-2-yldibenzothiophen-2-yl)-22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaene
• PubChem CID: 165027988
• Molecular Formula: C235H142N4S4
• Molecular Weight: 3150.02 g/mol
• Exact Mass: 3147.01
• IUPAC Name: 5-[8-(7,7-dimethyl-7a,11a-dihydrobenzo[c]fluoren-5-yl)dibenzothiophen-2-yl]-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;5-(7-naphthalen-1-yldibenzothiophen-3-yl)-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;10-(8-perylen-3-yldibenzothiophen-2-yl)-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene;22-phenyl-10-(8-triphenylen-2-yldibenzothiophen-2-yl)-22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaene
• SMILES: CC1(C)c2cc(-c3ccc4sc5ccc(-c6ccc7c(c6)c6ccccc6c6c7ccc7c8ccccc8n(-c8ccccc8)c76)cc5c4c3)c3ccccc3c2C2C=CC=CC21.c1ccc(-n2c3ccccc3c3c4c(ccc32)c2ccccc2c2cc(-c3ccc5sc6ccc(-c7ccc8c9ccccc9c9ccccc9c8c7)cc6c5c3)ccc24)cc1.c1ccc(-n2c3ccccc3c3cc4c5ccc(-c6ccc7sc8ccc(-c9ccc%10c%11cccc%12cccc(c%13cccc9c%13%10)c%12%11)cc8c7c6)cc5c5ccccc5c4cc32)cc1.c1ccc(-n2c3ccccc3c3ccc4c5ccc(-c6ccc7c(c6)sc6cc(-c8cccc9ccccc89)ccc67)cc5c5ccccc5c4c32)cc1
• InChI: InChI=1S/C62H35NS.C61H41NS.C60H35NS.C52H31NS/c1-2-13-40(14-3-1)63-57-22-7-6-17-45(57)54-34-52-44-26-23-37(31-51(44)42-15-4-5-16-43(42)53(52)35-58(54)63)38-24-29-59-55(32-38)56-33-39(25-30-60(56)64-59)41-27-28-50-48-19-9-12-36-11-8-18-47(61(36)48)49-21-10-20-46(41)62(49)50;1-61(2)53-22-12-10-21-48(53)58-44-19-8-6-16-40(44)49(35-54(58)61)38-26-31-57-52(34-38)51-33-37(25-30-56(51)63-57)36-24-27-42-46-28-29-47-43-18-11-13-23-55(43)62(39-14-4-3-5-15-39)60(47)59(46)45-20-9-7-17-41(45)50(42)32-36;1-2-12-40(13-3-1)61-55-21-11-10-20-50(55)60-56(61)29-28-48-44-17-7-9-19-46(44)52-33-37(23-27-49(52)59(48)60)39-25-31-58-54(35-39)53-34-38(24-30-57(53)62-58)36-22-26-47-43-16-5-4-14-41(43)42-15-6-8-18-45(42)51(47)32-36;1-2-13-36(14-3-1)53-48-20-9-8-17-41(48)46-28-27-45-40-24-21-33(29-47(40)39-16-6-7-18-44(39)51(45)52(46)53)34-22-25-42-43-26-23-35(31-50(43)54-49(42)30-34)38-19-10-12-32-11-4-5-15-37(32)38/h1-35H;3-35,48,53H,1-2H3;1-35H;1-31H
• InChIKey: MERFMBHYRCHZEG-UHFFFAOYSA-N
• XLogP: 67.71
• TPSA: 19.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 243
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3150.02
LogP ≤ 5	67.71
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 5-[8-(7,7-dimethyl-7a,11a-dihydrobenzo[c]fluoren-5-yl)dibenzothiophen-2-yl]-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;5-(7-naphthalen-1-yldibenzothiophen-3-yl)-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;10-(8-perylen-3-yldibenzothiophen-2-yl)-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene;22-phenyl-10-(8-triphenylen-2-yldibenzothiophen-2-yl)-22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaene?

The IUPAC name of 5-[8-(7,7-dimethyl-7a,11a-dihydrobenzo[c]fluoren-5-yl)dibenzothiophen-2-yl]-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;5-(7-naphthalen-1-yldibenzothiophen-3-yl)-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;10-(8-perylen-3-yldibenzothiophen-2-yl)-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene;22-phenyl-10-(8-triphenylen-2-yldibenzothiophen-2-yl)-22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaene (CID 165027988) is 5-[8-(7,7-dimethyl-7a,11a-dihydrobenzo[c]fluoren-5-yl)dibenzothiophen-2-yl]-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;5-(7-naphthalen-1-yldibenzothiophen-3-yl)-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;10-(8-perylen-3-yldibenzothiophen-2-yl)-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene;22-phenyl-10-(8-triphenylen-2-yldibenzothiophen-2-yl)-22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaene.

What is the SMILES notation for 5-[8-(7,7-dimethyl-7a,11a-dihydrobenzo[c]fluoren-5-yl)dibenzothiophen-2-yl]-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;5-(7-naphthalen-1-yldibenzothiophen-3-yl)-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;10-(8-perylen-3-yldibenzothiophen-2-yl)-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene;22-phenyl-10-(8-triphenylen-2-yldibenzothiophen-2-yl)-22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaene?

The canonical SMILES for 5-[8-(7,7-dimethyl-7a,11a-dihydrobenzo[c]fluoren-5-yl)dibenzothiophen-2-yl]-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;5-(7-naphthalen-1-yldibenzothiophen-3-yl)-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;10-(8-perylen-3-yldibenzothiophen-2-yl)-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene;22-phenyl-10-(8-triphenylen-2-yldibenzothiophen-2-yl)-22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaene is CC1(C)c2cc(-c3ccc4sc5ccc(-c6ccc7c(c6)c6ccccc6c6c7ccc7c8ccccc8n(-c8ccccc8)c76)cc5c4c3)c3ccccc3c2C2C=CC=CC21.c1ccc(-n2c3ccccc3c3c4c(ccc32)c2ccccc2c2cc(-c3ccc5sc6ccc(-c7ccc8c9ccccc9c9ccccc9c8c7)cc6c5c3)ccc24)cc1.c1ccc(-n2c3ccccc3c3cc4c5ccc(-c6ccc7sc8ccc(-c9ccc%10c%11cccc%12cccc(c%13cccc9c%13%10)c%12%11)cc8c7c6)cc5c5ccccc5c4cc32)cc1.c1ccc(-n2c3ccccc3c3ccc4c5ccc(-c6ccc7c(c6)sc6cc(-c8cccc9ccccc89)ccc67)cc5c5ccccc5c4c32)cc1.

What is the InChIKey of 5-[8-(7,7-dimethyl-7a,11a-dihydrobenzo[c]fluoren-5-yl)dibenzothiophen-2-yl]-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;5-(7-naphthalen-1-yldibenzothiophen-3-yl)-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;10-(8-perylen-3-yldibenzothiophen-2-yl)-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene;22-phenyl-10-(8-triphenylen-2-yldibenzothiophen-2-yl)-22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaene?

The InChIKey is MERFMBHYRCHZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H35NS.C61H41NS.C60H35NS.C52H31NS/c1-2-13-40(14-3-1)63-57-22-7-6-17-45(57)54-34-52-44-26-23-37(31-51(44)42-15-4-5-16-43(42)53(52)35-58(54)63)38-24-29-59-55(32-38)56-33-39(25-30-60(56)64-59)41-27-28-50-48-19-9-12-36-11-8-18-47(61(36)48)49-21-10-20-46(41)62(49)50;1-61(2)53-22-12-10-21-48(53)58-44-19-8-6-16-40(44)49(35-54(58)61)38-26-31-57-52(34-38)51-33-37(25-30-56(51)63-57)36-24-27-42-46-28-29-47-43-18-11-13-23-55(43)62(39-14-4-3-5-15-39)60(47)59(46)45-20-9-7-17-41(45)50(42)32-36;1-2-12-40(13-3-1)61-55-21-11-10-20-50(55)60-56(61)29-28-48-44-17-7-9-19-46(44)52-33-37(23-27-49(52)59(48)60)39-25-31-58-54(35-39)53-34-38(24-30-57(53)62-58)36-22-26-47-43-16-5-4-14-41(43)42-15-6-8-18-45(42)51(47)32-36;1-2-13-36(14-3-1)53-48-20-9-8-17-41(48)46-28-27-45-40-24-21-33(29-47(40)39-16-6-7-18-44(39)51(45)52(46)53)34-22-25-42-43-26-23-35(31-50(43)54-49(42)30-34)38-19-10-12-32-11-4-5-15-37(32)38/h1-35H;3-35,48,53H,1-2H3;1-35H;1-31H.

What are the key properties of 5-[8-(7,7-dimethyl-7a,11a-dihydrobenzo[c]fluoren-5-yl)dibenzothiophen-2-yl]-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;5-(7-naphthalen-1-yldibenzothiophen-3-yl)-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;10-(8-perylen-3-yldibenzothiophen-2-yl)-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene;22-phenyl-10-(8-triphenylen-2-yldibenzothiophen-2-yl)-22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaene?

5-[8-(7,7-dimethyl-7a,11a-dihydrobenzo[c]fluoren-5-yl)dibenzothiophen-2-yl]-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;5-(7-naphthalen-1-yldibenzothiophen-3-yl)-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;10-(8-perylen-3-yldibenzothiophen-2-yl)-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene;22-phenyl-10-(8-triphenylen-2-yldibenzothiophen-2-yl)-22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaene has a molecular weight of 3150.02 g/mol, XLogP of 67.71, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[8-(7,7-dimethyl-7a,11a-dihydrobenzo[c]fluoren-5-yl)dibenzothiophen-2-yl]-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;5-(7-naphthalen-1-yldibenzothiophen-3-yl)-16-phenyl-16-azahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2(7),3,5,8,10,12,15(23),17,19,21,24-dodecaene;10-(8-perylen-3-yldibenzothiophen-2-yl)-23-phenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene;22-phenyl-10-(8-triphenylen-2-yldibenzothiophen-2-yl)-22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8(13),9,11,15(23),16,18,20,24-dodecaene is sourced from PubChem (CID 165027988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).