10-[6-(12-naphthalen-1-ylchrysen-6-yl)naphthalen-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile

C59H34N2 — CID 118048783

About 10-[6-(12-naphthalen-1-ylchrysen-6-yl)naphthalen-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile

10-[6-(12-naphthalen-1-ylchrysen-6-yl)naphthalen-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile (PubChem CID 118048783) has the molecular formula C59H34N2 and a molecular weight of 770.94 g/mol. Its IUPAC name is 10-[6-(12-naphthalen-1-ylchrysen-6-yl)naphthalen-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile.

Molecular Properties

• Compound Name: 10-[6-(12-naphthalen-1-ylchrysen-6-yl)naphthalen-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile
• PubChem CID: 118048783
• Molecular Formula: C59H34N2
• Molecular Weight: 770.94 g/mol
• Exact Mass: 770.27
• IUPAC Name: 10-[6-(12-naphthalen-1-ylchrysen-6-yl)naphthalen-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile
• SMILES: N#Cc1cc2ccc3cc(-c4ccc5cc(-c6cc7c8ccccc8c(-c8cccc9ccccc89)cc7c7ccccc67)ccc5c4)cc4c3c2c(c1)n4-c1ccccc1
• InChI: InChI=1S/C59H34N2/c60-35-36-27-42-25-26-43-31-44(32-57-59(43)58(42)56(28-36)61(57)45-13-2-1-3-14-45)40-22-21-39-30-41(24-23-38(39)29-40)52-33-54-51-19-9-8-18-50(51)53(34-55(54)49-17-7-6-16-48(49)52)47-20-10-12-37-11-4-5-15-46(37)47/h1-34H
• InChIKey: INWUIJVTQYNVJX-UHFFFAOYSA-N
• XLogP: 16.01
• TPSA: 28.72 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.94
LogP ≤ 5	16.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[6-(12-naphthalen-1-ylchrysen-6-yl)naphthalen-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile?

The IUPAC name of 10-[6-(12-naphthalen-1-ylchrysen-6-yl)naphthalen-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile (CID 118048783) is 10-[6-(12-naphthalen-1-ylchrysen-6-yl)naphthalen-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile.

What is the SMILES notation for 10-[6-(12-naphthalen-1-ylchrysen-6-yl)naphthalen-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile?

The canonical SMILES for 10-[6-(12-naphthalen-1-ylchrysen-6-yl)naphthalen-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile is N#Cc1cc2ccc3cc(-c4ccc5cc(-c6cc7c8ccccc8c(-c8cccc9ccccc89)cc7c7ccccc67)ccc5c4)cc4c3c2c(c1)n4-c1ccccc1.

What is the InChIKey of 10-[6-(12-naphthalen-1-ylchrysen-6-yl)naphthalen-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile?

The InChIKey is INWUIJVTQYNVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H34N2/c60-35-36-27-42-25-26-43-31-44(32-57-59(43)58(42)56(28-36)61(57)45-13-2-1-3-14-45)40-22-21-39-30-41(24-23-38(39)29-40)52-33-54-51-19-9-8-18-50(51)53(34-55(54)49-17-7-6-16-48(49)52)47-20-10-12-37-11-4-5-15-46(37)47/h1-34H.

What are the key properties of 10-[6-(12-naphthalen-1-ylchrysen-6-yl)naphthalen-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile?

10-[6-(12-naphthalen-1-ylchrysen-6-yl)naphthalen-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile has a molecular weight of 770.94 g/mol, XLogP of 16.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[6-(12-naphthalen-1-ylchrysen-6-yl)naphthalen-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile is sourced from PubChem (CID 118048783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).