21-[4-(4,6-dinaphthalen-2-yl-2-pyridinyl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

C100H62N6 — CID 159844807

About 21-[4-(4,6-dinaphthalen-2-yl-2-pyridinyl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

21-[4-(4,6-dinaphthalen-2-yl-2-pyridinyl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (PubChem CID 159844807) has the molecular formula C100H62N6 and a molecular weight of 1347.64 g/mol. Its IUPAC name is 21-[4-(4,6-dinaphthalen-2-yl-2-pyridinyl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 21-[4-(4,6-dinaphthalen-2-yl-2-pyridinyl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
• PubChem CID: 159844807
• Molecular Formula: C100H62N6
• Molecular Weight: 1347.64 g/mol
• Exact Mass: 1346.50
• IUPAC Name: 21-[4-(4,6-dinaphthalen-2-yl-2-pyridinyl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5nc6c7ccccc7c7ccccc7c6c6ccccc56)cc4)cc3)n2)cc1.c1ccc2cc(-c3cc(-c4ccc(-c5nc6c7ccccc7c7ccccc7c6c6ccccc56)cc4)nc(-c4ccc5ccccc5c4)c3)ccc2c1
• InChI: InChI=1S/C52H32N2.C48H30N4/c1-3-13-37-29-39(27-21-33(37)11-1)41-31-48(53-49(32-41)40-28-22-34-12-2-4-14-38(34)30-40)35-23-25-36(26-24-35)51-47-20-10-8-18-45(47)50-44-17-7-5-15-42(44)43-16-6-9-19-46(43)52(50)54-51;1-3-13-34(14-4-1)46-50-47(35-15-5-2-6-16-35)52-48(51-46)36-29-25-32(26-30-36)31-23-27-33(28-24-31)44-42-22-12-10-20-40(42)43-39-19-9-7-17-37(39)38-18-8-11-21-41(38)45(43)49-44/h1-32H;1-30H
• InChIKey: NPDUHASEMRHXKK-UHFFFAOYSA-N
• XLogP: 26.28
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1347.64
LogP ≤ 5	26.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-[4-(4,6-dinaphthalen-2-yl-2-pyridinyl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The IUPAC name of 21-[4-(4,6-dinaphthalen-2-yl-2-pyridinyl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (CID 159844807) is 21-[4-(4,6-dinaphthalen-2-yl-2-pyridinyl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

What is the SMILES notation for 21-[4-(4,6-dinaphthalen-2-yl-2-pyridinyl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The canonical SMILES for 21-[4-(4,6-dinaphthalen-2-yl-2-pyridinyl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(-c5nc6c7ccccc7c7ccccc7c6c6ccccc56)cc4)cc3)n2)cc1.c1ccc2cc(-c3cc(-c4ccc(-c5nc6c7ccccc7c7ccccc7c6c6ccccc56)cc4)nc(-c4ccc5ccccc5c4)c3)ccc2c1.

What is the InChIKey of 21-[4-(4,6-dinaphthalen-2-yl-2-pyridinyl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The InChIKey is NPDUHASEMRHXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N2.C48H30N4/c1-3-13-37-29-39(27-21-33(37)11-1)41-31-48(53-49(32-41)40-28-22-34-12-2-4-14-38(34)30-40)35-23-25-36(26-24-35)51-47-20-10-8-18-45(47)50-44-17-7-5-15-42(44)43-16-6-9-19-46(43)52(50)54-51;1-3-13-34(14-4-1)46-50-47(35-15-5-2-6-16-35)52-48(51-46)36-29-25-32(26-30-36)31-23-27-33(28-24-31)44-42-22-12-10-20-40(42)43-39-19-9-7-17-37(39)38-18-8-11-21-41(38)45(43)49-44/h1-32H;1-30H.

What are the key properties of 21-[4-(4,6-dinaphthalen-2-yl-2-pyridinyl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

21-[4-(4,6-dinaphthalen-2-yl-2-pyridinyl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene has a molecular weight of 1347.64 g/mol, XLogP of 26.28, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[4-(4,6-dinaphthalen-2-yl-2-pyridinyl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;21-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 159844807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).