26-[6-[4-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)phenyl]-3-pyridinyl]-9-(6-phenyl-2-pyridinyl)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24(29),25,27-tetradecaene

C78H46N4 — CID 137390812

About 26-[6-[4-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)phenyl]-3-pyridinyl]-9-(6-phenyl-2-pyridinyl)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24(29),25,27-tetradecaene

26-[6-[4-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)phenyl]-3-pyridinyl]-9-(6-phenyl-2-pyridinyl)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24(29),25,27-tetradecaene (PubChem CID 137390812) has the molecular formula C78H46N4 and a molecular weight of 1039.25 g/mol. Its IUPAC name is 26-[6-[4-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)phenyl]-3-pyridinyl]-9-(6-phenyl-2-pyridinyl)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24(29),25,27-tetradecaene.

Molecular Properties

• Compound Name: 26-[6-[4-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)phenyl]-3-pyridinyl]-9-(6-phenyl-2-pyridinyl)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24(29),25,27-tetradecaene
• PubChem CID: 137390812
• Molecular Formula: C78H46N4
• Molecular Weight: 1039.25 g/mol
• Exact Mass: 1038.37
• IUPAC Name: 26-[6-[4-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)phenyl]-3-pyridinyl]-9-(6-phenyl-2-pyridinyl)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24(29),25,27-tetradecaene
• SMILES: c1ccc(-c2cccc(-n3c4ccccc4c4c5c6ccc(-c7ccc(-c8ccc(-n9c%10ccccc%10c%10c%11c%12ccccc%12c%12ccccc%12c%11c%11ccccc%11c%109)cc8)nc7)cc6c6ccccc6c5c5ccccc5c43)n2)cc1
• InChI: InChI=1S/C78H46N4/c1-2-19-47(20-3-1)67-33-18-36-70(80-67)82-69-35-17-15-32-64(69)76-74-60-43-39-49(45-65(60)54-23-6-8-25-56(54)72(74)59-28-11-13-30-62(59)78(76)82)50-40-44-66(79-46-50)48-37-41-51(42-38-48)81-68-34-16-14-31-63(68)75-73-57-26-9-5-22-53(57)52-21-4-7-24-55(52)71(73)58-27-10-12-29-61(58)77(75)81/h1-46H
• InChIKey: AURUPIMFUPWLFN-UHFFFAOYSA-N
• XLogP: 20.90
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1039.25
LogP ≤ 5	20.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 26-[6-[4-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)phenyl]-3-pyridinyl]-9-(6-phenyl-2-pyridinyl)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24(29),25,27-tetradecaene?

The IUPAC name of 26-[6-[4-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)phenyl]-3-pyridinyl]-9-(6-phenyl-2-pyridinyl)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24(29),25,27-tetradecaene (CID 137390812) is 26-[6-[4-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)phenyl]-3-pyridinyl]-9-(6-phenyl-2-pyridinyl)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24(29),25,27-tetradecaene.

What is the SMILES notation for 26-[6-[4-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)phenyl]-3-pyridinyl]-9-(6-phenyl-2-pyridinyl)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24(29),25,27-tetradecaene?

The canonical SMILES for 26-[6-[4-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)phenyl]-3-pyridinyl]-9-(6-phenyl-2-pyridinyl)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24(29),25,27-tetradecaene is c1ccc(-c2cccc(-n3c4ccccc4c4c5c6ccc(-c7ccc(-c8ccc(-n9c%10ccccc%10c%10c%11c%12ccccc%12c%12ccccc%12c%11c%11ccccc%11c%109)cc8)nc7)cc6c6ccccc6c5c5ccccc5c43)n2)cc1.

What is the InChIKey of 26-[6-[4-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)phenyl]-3-pyridinyl]-9-(6-phenyl-2-pyridinyl)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24(29),25,27-tetradecaene?

The InChIKey is AURUPIMFUPWLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H46N4/c1-2-19-47(20-3-1)67-33-18-36-70(80-67)82-69-35-17-15-32-64(69)76-74-60-43-39-49(45-65(60)54-23-6-8-25-56(54)72(74)59-28-11-13-30-62(59)78(76)82)50-40-44-66(79-46-50)48-37-41-51(42-38-48)81-68-34-16-14-31-63(68)75-73-57-26-9-5-22-53(57)52-21-4-7-24-55(52)71(73)58-27-10-12-29-61(58)77(75)81/h1-46H.

What are the key properties of 26-[6-[4-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)phenyl]-3-pyridinyl]-9-(6-phenyl-2-pyridinyl)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24(29),25,27-tetradecaene?

26-[6-[4-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)phenyl]-3-pyridinyl]-9-(6-phenyl-2-pyridinyl)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24(29),25,27-tetradecaene has a molecular weight of 1039.25 g/mol, XLogP of 20.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 26-[6-[4-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)phenyl]-3-pyridinyl]-9-(6-phenyl-2-pyridinyl)-9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24(29),25,27-tetradecaene is sourced from PubChem (CID 137390812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).