21-[10-[4-(7-isocyanonaphthalen-2-yl)phenyl]anthracen-9-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;5-isocyano-2-[4-[10-(13-oxaheptacyclo[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-tetradecaen-21-yl)anthracen-9-yl]phenyl]benzonitrile;3-[7-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)naphthalen-2-yl]benzonitrile;4-[6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)phenanthren-3-yl]benzonitrile

C207H116N6O3 — CID 165038936

About 21-[10-[4-(7-isocyanonaphthalen-2-yl)phenyl]anthracen-9-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;5-isocyano-2-[4-[10-(13-oxaheptacyclo[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-tetradecaen-21-yl)anthracen-9-yl]phenyl]benzonitrile;3-[7-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)naphthalen-2-yl]benzonitrile;4-[6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)phenanthren-3-yl]benzonitrile

21-[10-[4-(7-isocyanonaphthalen-2-yl)phenyl]anthracen-9-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;5-isocyano-2-[4-[10-(13-oxaheptacyclo[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-tetradecaen-21-yl)anthracen-9-yl]phenyl]benzonitrile;3-[7-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)naphthalen-2-yl]benzonitrile;4-[6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)phenanthren-3-yl]benzonitrile (PubChem CID 165038936) has the molecular formula C207H116N6O3 and a molecular weight of 2735.24 g/mol. Its IUPAC name is 21-[10-[4-(7-isocyanonaphthalen-2-yl)phenyl]anthracen-9-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;5-isocyano-2-[4-[10-(13-oxaheptacyclo[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-tetradecaen-21-yl)anthracen-9-yl]phenyl]benzonitrile;3-[7-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)naphthalen-2-yl]benzonitrile;4-[6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)phenanthren-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 21-[10-[4-(7-isocyanonaphthalen-2-yl)phenyl]anthracen-9-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;5-isocyano-2-[4-[10-(13-oxaheptacyclo[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-tetradecaen-21-yl)anthracen-9-yl]phenyl]benzonitrile;3-[7-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)naphthalen-2-yl]benzonitrile;4-[6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)phenanthren-3-yl]benzonitrile
• PubChem CID: 165038936
• Molecular Formula: C207H116N6O3
• Molecular Weight: 2735.24 g/mol
• Exact Mass: 2732.91
• IUPAC Name: 21-[10-[4-(7-isocyanonaphthalen-2-yl)phenyl]anthracen-9-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;5-isocyano-2-[4-[10-(13-oxaheptacyclo[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-tetradecaen-21-yl)anthracen-9-yl]phenyl]benzonitrile;3-[7-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)naphthalen-2-yl]benzonitrile;4-[6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)phenanthren-3-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2ccc3ccc4ccc(-c5ccc6c(c5)c5ccccc5c5cc7c(cc65)oc5ccccc57)cc4c3c2)cc1.N#Cc1cccc(-c2ccc3ccc(-c4ccc5c(c4)c4ccccc4c4cc6c(cc54)oc4ccccc46)cc3c2)c1.[C-]#[N+]c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)c4ccccc4c4c5ccc5oc6ccc7ccccc7c6c54)c4ccccc34)cc2)c(C#N)c1.[C-]#[N+]c1ccc2ccc(-c3ccc(-c4c5ccccc5c(-c5ccc6c(c5)c5ccccc5c5cc7c8c9ccccc9ccc8n(-c8ccccc8)c7cc65)c5ccccc45)cc3)cc2c1
• InChI: InChI=1S/C65H38N2.C56H30N2O.C45H25NO.C41H23NO/c1-66-47-32-29-41-25-28-44(35-46(41)36-47)40-23-26-43(27-24-40)63-53-19-9-11-21-55(53)64(56-22-12-10-20-54(56)63)45-30-33-52-57(37-45)50-17-7-8-18-51(50)58-38-60-62(39-59(52)58)67(48-14-3-2-4-15-48)61-34-31-42-13-5-6-16-49(42)65(60)61;1-58-38-24-26-39(37(30-38)32-57)34-18-20-35(21-19-34)52-44-14-6-8-16-46(44)53(47-17-9-7-15-45(47)52)36-22-25-42-48-27-29-51-56(54(48)43-13-5-4-12-41(43)49(42)31-36)55-40-11-3-2-10-33(40)23-28-50(55)59-51;46-26-27-9-11-28(12-10-27)31-17-15-29-13-14-30-16-18-32(22-39(30)38(29)21-31)33-19-20-36-40(23-33)34-5-1-2-6-35(34)41-24-43-37-7-3-4-8-44(37)47-45(43)25-42(36)41;42-24-25-6-5-7-27(18-25)28-14-12-26-13-15-29(20-31(26)19-28)30-16-17-34-36(21-30)32-8-1-2-9-33(32)37-22-39-35-10-3-4-11-40(35)43-41(39)23-38(34)37/h2-39H;2-31H;1-25H;1-23H
• InChIKey: NUWYDWDTCVJEMX-UHFFFAOYSA-N
• XLogP: 58.30
• TPSA: 124.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 216
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2735.24
LogP ≤ 5	58.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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-[10-[4-(7-isocyanonaphthalen-2-yl)phenyl]anthracen-9-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;5-isocyano-2-[4-[10-(13-oxaheptacyclo[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-tetradecaen-21-yl)anthracen-9-yl]phenyl]benzonitrile;3-[7-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)naphthalen-2-yl]benzonitrile;4-[6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)phenanthren-3-yl]benzonitrile?

The IUPAC name of 21-[10-[4-(7-isocyanonaphthalen-2-yl)phenyl]anthracen-9-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;5-isocyano-2-[4-[10-(13-oxaheptacyclo[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-tetradecaen-21-yl)anthracen-9-yl]phenyl]benzonitrile;3-[7-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)naphthalen-2-yl]benzonitrile;4-[6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)phenanthren-3-yl]benzonitrile (CID 165038936) is 21-[10-[4-(7-isocyanonaphthalen-2-yl)phenyl]anthracen-9-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;5-isocyano-2-[4-[10-(13-oxaheptacyclo[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-tetradecaen-21-yl)anthracen-9-yl]phenyl]benzonitrile;3-[7-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)naphthalen-2-yl]benzonitrile;4-[6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)phenanthren-3-yl]benzonitrile.

What is the SMILES notation for 21-[10-[4-(7-isocyanonaphthalen-2-yl)phenyl]anthracen-9-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;5-isocyano-2-[4-[10-(13-oxaheptacyclo[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-tetradecaen-21-yl)anthracen-9-yl]phenyl]benzonitrile;3-[7-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)naphthalen-2-yl]benzonitrile;4-[6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)phenanthren-3-yl]benzonitrile?

The canonical SMILES for 21-[10-[4-(7-isocyanonaphthalen-2-yl)phenyl]anthracen-9-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;5-isocyano-2-[4-[10-(13-oxaheptacyclo[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-tetradecaen-21-yl)anthracen-9-yl]phenyl]benzonitrile;3-[7-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)naphthalen-2-yl]benzonitrile;4-[6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)phenanthren-3-yl]benzonitrile is N#Cc1ccc(-c2ccc3ccc4ccc(-c5ccc6c(c5)c5ccccc5c5cc7c(cc65)oc5ccccc57)cc4c3c2)cc1.N#Cc1cccc(-c2ccc3ccc(-c4ccc5c(c4)c4ccccc4c4cc6c(cc54)oc4ccccc46)cc3c2)c1.[C-]#[N+]c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)c4ccccc4c4c5ccc5oc6ccc7ccccc7c6c54)c4ccccc34)cc2)c(C#N)c1.[C-]#[N+]c1ccc2ccc(-c3ccc(-c4c5ccccc5c(-c5ccc6c(c5)c5ccccc5c5cc7c8c9ccccc9ccc8n(-c8ccccc8)c7cc65)c5ccccc45)cc3)cc2c1.

What is the InChIKey of 21-[10-[4-(7-isocyanonaphthalen-2-yl)phenyl]anthracen-9-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;5-isocyano-2-[4-[10-(13-oxaheptacyclo[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-tetradecaen-21-yl)anthracen-9-yl]phenyl]benzonitrile;3-[7-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)naphthalen-2-yl]benzonitrile;4-[6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)phenanthren-3-yl]benzonitrile?

The InChIKey is NUWYDWDTCVJEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H38N2.C56H30N2O.C45H25NO.C41H23NO/c1-66-47-32-29-41-25-28-44(35-46(41)36-47)40-23-26-43(27-24-40)63-53-19-9-11-21-55(53)64(56-22-12-10-20-54(56)63)45-30-33-52-57(37-45)50-17-7-8-18-51(50)58-38-60-62(39-59(52)58)67(48-14-3-2-4-15-48)61-34-31-42-13-5-6-16-49(42)65(60)61;1-58-38-24-26-39(37(30-38)32-57)34-18-20-35(21-19-34)52-44-14-6-8-16-46(44)53(47-17-9-7-15-45(47)52)36-22-25-42-48-27-29-51-56(54(48)43-13-5-4-12-41(43)49(42)31-36)55-40-11-3-2-10-33(40)23-28-50(55)59-51;46-26-27-9-11-28(12-10-27)31-17-15-29-13-14-30-16-18-32(22-39(30)38(29)21-31)33-19-20-36-40(23-33)34-5-1-2-6-35(34)41-24-43-37-7-3-4-8-44(37)47-45(43)25-42(36)41;42-24-25-6-5-7-27(18-25)28-14-12-26-13-15-29(20-31(26)19-28)30-16-17-34-36(21-30)32-8-1-2-9-33(32)37-22-39-35-10-3-4-11-40(35)43-41(39)23-38(34)37/h2-39H;2-31H;1-25H;1-23H.

What are the key properties of 21-[10-[4-(7-isocyanonaphthalen-2-yl)phenyl]anthracen-9-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;5-isocyano-2-[4-[10-(13-oxaheptacyclo[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-tetradecaen-21-yl)anthracen-9-yl]phenyl]benzonitrile;3-[7-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)naphthalen-2-yl]benzonitrile;4-[6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)phenanthren-3-yl]benzonitrile?

21-[10-[4-(7-isocyanonaphthalen-2-yl)phenyl]anthracen-9-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;5-isocyano-2-[4-[10-(13-oxaheptacyclo[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-tetradecaen-21-yl)anthracen-9-yl]phenyl]benzonitrile;3-[7-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)naphthalen-2-yl]benzonitrile;4-[6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)phenanthren-3-yl]benzonitrile has a molecular weight of 2735.24 g/mol, XLogP of 58.30, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[10-[4-(7-isocyanonaphthalen-2-yl)phenyl]anthracen-9-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;5-isocyano-2-[4-[10-(13-oxaheptacyclo[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-tetradecaen-21-yl)anthracen-9-yl]phenyl]benzonitrile;3-[7-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)naphthalen-2-yl]benzonitrile;4-[6-(23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaen-5-yl)phenanthren-3-yl]benzonitrile is sourced from PubChem (CID 165038936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).