5-[6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.022,27]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-16-yl)-2,9-diazaoctacyclo[19.12.0.02,10.03,8.011,20.013,18.022,27.028,33]tritriaconta-1(21),3(8),4,6,9,11(20),12,14,16,18,22,24,26,28,30,32-hexadecaen-16-yl]-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3(8),4,6,9,11,13,15,17,19,21,23(28),24,26-tetradecaene-24,25,26,27-tetracarbonitrile

C89H42N10 — CID 146860473

About 5-[6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.022,27]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-16-yl)-2,9-diazaoctacyclo[19.12.0.02,10.03,8.011,20.013,18.022,27.028,33]tritriaconta-1(21),3(8),4,6,9,11(20),12,14,16,18,22,24,26,28,30,32-hexadecaen-16-yl]-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3(8),4,6,9,11,13,15,17,19,21,23(28),24,26-tetradecaene-24,25,26,27-tetracarbonitrile

5-[6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.022,27]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-16-yl)-2,9-diazaoctacyclo[19.12.0.02,10.03,8.011,20.013,18.022,27.028,33]tritriaconta-1(21),3(8),4,6,9,11(20),12,14,16,18,22,24,26,28,30,32-hexadecaen-16-yl]-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3(8),4,6,9,11,13,15,17,19,21,23(28),24,26-tetradecaene-24,25,26,27-tetracarbonitrile (PubChem CID 146860473) has the molecular formula C89H42N10 and a molecular weight of 1251.38 g/mol. Its IUPAC name is 5-[6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.022,27]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-16-yl)-2,9-diazaoctacyclo[19.12.0.02,10.03,8.011,20.013,18.022,27.028,33]tritriaconta-1(21),3(8),4,6,9,11(20),12,14,16,18,22,24,26,28,30,32-hexadecaen-16-yl]-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3(8),4,6,9,11,13,15,17,19,21,23(28),24,26-tetradecaene-24,25,26,27-tetracarbonitrile.

Molecular Properties

• Compound Name: 5-[6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.022,27]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-16-yl)-2,9-diazaoctacyclo[19.12.0.02,10.03,8.011,20.013,18.022,27.028,33]tritriaconta-1(21),3(8),4,6,9,11(20),12,14,16,18,22,24,26,28,30,32-hexadecaen-16-yl]-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3(8),4,6,9,11,13,15,17,19,21,23(28),24,26-tetradecaene-24,25,26,27-tetracarbonitrile
• PubChem CID: 146860473
• Molecular Formula: C89H42N10
• Molecular Weight: 1251.38 g/mol
• Exact Mass: 1250.36
• IUPAC Name: 5-[6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.022,27]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-16-yl)-2,9-diazaoctacyclo[19.12.0.02,10.03,8.011,20.013,18.022,27.028,33]tritriaconta-1(21),3(8),4,6,9,11(20),12,14,16,18,22,24,26,28,30,32-hexadecaen-16-yl]-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3(8),4,6,9,11,13,15,17,19,21,23(28),24,26-tetradecaene-24,25,26,27-tetracarbonitrile
• SMILES: N#Cc1c(C#N)c(C#N)c2cc3c(cc2c1C#N)c1cc2ccccc2cc1c1nc2ccc(-c4ccc5cc6c(cc5c4)c4c5ccccc5c5ccccc5c4n4c5ccc(-c7ccc8cc9c(cc8c7)c7c8ccccc8ccc7n7c8ccccc8nc97)cc5nc64)cc2n31
• InChI: InChI=1S/C89H42N10/c90-43-72-64-41-66-63-33-48-12-1-2-13-49(48)34-69(63)87-95-77-28-25-55(40-83(77)98(87)82(66)42-65(64)73(44-91)75(46-93)74(72)45-92)51-22-24-53-36-71-68(38-57(53)32-51)85-61-17-7-5-15-59(61)60-16-6-8-18-62(60)86(85)99-80-29-27-54(39-78(80)96-89(71)99)50-21-23-52-35-70-67(37-56(52)31-50)84-58-14-4-3-11-47(58)26-30-81(84)97-79-20-10-9-19-76(79)94-88(70)97/h1-42H
• InChIKey: SKOAYERQSXUTOO-UHFFFAOYSA-N
• XLogP: 21.90
• TPSA: 147.06 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1251.38
LogP ≤ 5	21.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-[6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.022,27]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-16-yl)-2,9-diazaoctacyclo[19.12.0.02,10.03,8.011,20.013,18.022,27.028,33]tritriaconta-1(21),3(8),4,6,9,11(20),12,14,16,18,22,24,26,28,30,32-hexadecaen-16-yl]-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3(8),4,6,9,11,13,15,17,19,21,23(28),24,26-tetradecaene-24,25,26,27-tetracarbonitrile?

The IUPAC name of 5-[6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.022,27]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-16-yl)-2,9-diazaoctacyclo[19.12.0.02,10.03,8.011,20.013,18.022,27.028,33]tritriaconta-1(21),3(8),4,6,9,11(20),12,14,16,18,22,24,26,28,30,32-hexadecaen-16-yl]-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3(8),4,6,9,11,13,15,17,19,21,23(28),24,26-tetradecaene-24,25,26,27-tetracarbonitrile (CID 146860473) is 5-[6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.022,27]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-16-yl)-2,9-diazaoctacyclo[19.12.0.02,10.03,8.011,20.013,18.022,27.028,33]tritriaconta-1(21),3(8),4,6,9,11(20),12,14,16,18,22,24,26,28,30,32-hexadecaen-16-yl]-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3(8),4,6,9,11,13,15,17,19,21,23(28),24,26-tetradecaene-24,25,26,27-tetracarbonitrile.

What is the SMILES notation for 5-[6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.022,27]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-16-yl)-2,9-diazaoctacyclo[19.12.0.02,10.03,8.011,20.013,18.022,27.028,33]tritriaconta-1(21),3(8),4,6,9,11(20),12,14,16,18,22,24,26,28,30,32-hexadecaen-16-yl]-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3(8),4,6,9,11,13,15,17,19,21,23(28),24,26-tetradecaene-24,25,26,27-tetracarbonitrile?

The canonical SMILES for 5-[6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.022,27]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-16-yl)-2,9-diazaoctacyclo[19.12.0.02,10.03,8.011,20.013,18.022,27.028,33]tritriaconta-1(21),3(8),4,6,9,11(20),12,14,16,18,22,24,26,28,30,32-hexadecaen-16-yl]-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3(8),4,6,9,11,13,15,17,19,21,23(28),24,26-tetradecaene-24,25,26,27-tetracarbonitrile is N#Cc1c(C#N)c(C#N)c2cc3c(cc2c1C#N)c1cc2ccccc2cc1c1nc2ccc(-c4ccc5cc6c(cc5c4)c4c5ccccc5c5ccccc5c4n4c5ccc(-c7ccc8cc9c(cc8c7)c7c8ccccc8ccc7n7c8ccccc8nc97)cc5nc64)cc2n31.

What is the InChIKey of 5-[6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.022,27]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-16-yl)-2,9-diazaoctacyclo[19.12.0.02,10.03,8.011,20.013,18.022,27.028,33]tritriaconta-1(21),3(8),4,6,9,11(20),12,14,16,18,22,24,26,28,30,32-hexadecaen-16-yl]-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3(8),4,6,9,11,13,15,17,19,21,23(28),24,26-tetradecaene-24,25,26,27-tetracarbonitrile?

The InChIKey is SKOAYERQSXUTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H42N10/c90-43-72-64-41-66-63-33-48-12-1-2-13-49(48)34-69(63)87-95-77-28-25-55(40-83(77)98(87)82(66)42-65(64)73(44-91)75(46-93)74(72)45-92)51-22-24-53-36-71-68(38-57(53)32-51)85-61-17-7-5-15-59(61)60-16-6-8-18-62(60)86(85)99-80-29-27-54(39-78(80)96-89(71)99)50-21-23-52-35-70-67(37-56(52)31-50)84-58-14-4-3-11-47(58)26-30-81(84)97-79-20-10-9-19-76(79)94-88(70)97/h1-42H.

What are the key properties of 5-[6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.022,27]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-16-yl)-2,9-diazaoctacyclo[19.12.0.02,10.03,8.011,20.013,18.022,27.028,33]tritriaconta-1(21),3(8),4,6,9,11(20),12,14,16,18,22,24,26,28,30,32-hexadecaen-16-yl]-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3(8),4,6,9,11,13,15,17,19,21,23(28),24,26-tetradecaene-24,25,26,27-tetracarbonitrile?

5-[6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.022,27]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-16-yl)-2,9-diazaoctacyclo[19.12.0.02,10.03,8.011,20.013,18.022,27.028,33]tritriaconta-1(21),3(8),4,6,9,11(20),12,14,16,18,22,24,26,28,30,32-hexadecaen-16-yl]-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3(8),4,6,9,11,13,15,17,19,21,23(28),24,26-tetradecaene-24,25,26,27-tetracarbonitrile has a molecular weight of 1251.38 g/mol, XLogP of 21.90, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.022,27]nonacosa-1(21),3,5,7,9,11(20),12,14,16,18,22,24,26,28-tetradecaen-16-yl)-2,9-diazaoctacyclo[19.12.0.02,10.03,8.011,20.013,18.022,27.028,33]tritriaconta-1(21),3(8),4,6,9,11(20),12,14,16,18,22,24,26,28,30,32-hexadecaen-16-yl]-2,9-diazaheptacyclo[19.8.0.02,10.03,8.011,20.013,18.023,28]nonacosa-1(29),3(8),4,6,9,11,13,15,17,19,21,23(28),24,26-tetradecaene-24,25,26,27-tetracarbonitrile is sourced from PubChem (CID 146860473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).