3-[4-(1,1,4,4,8,8,11,11-octamethyl-13-naphthalen-1-yl-2,3,9,10-tetrahydropentacen-6-yl)phenyl]-5-propan-2-ylbenzimidazolo[1,2-a]quinazoline

C63H61N3 — CID 87277134

About 3-[4-(1,1,4,4,8,8,11,11-octamethyl-13-naphthalen-1-yl-2,3,9,10-tetrahydropentacen-6-yl)phenyl]-5-propan-2-ylbenzimidazolo[1,2-a]quinazoline

3-[4-(1,1,4,4,8,8,11,11-octamethyl-13-naphthalen-1-yl-2,3,9,10-tetrahydropentacen-6-yl)phenyl]-5-propan-2-ylbenzimidazolo[1,2-a]quinazoline (PubChem CID 87277134) has the molecular formula C63H61N3 and a molecular weight of 860.20 g/mol. Its IUPAC name is 3-[4-(1,1,4,4,8,8,11,11-octamethyl-13-naphthalen-1-yl-2,3,9,10-tetrahydropentacen-6-yl)phenyl]-5-propan-2-ylbenzimidazolo[1,2-a]quinazoline.

Molecular Properties

• Compound Name: 3-[4-(1,1,4,4,8,8,11,11-octamethyl-13-naphthalen-1-yl-2,3,9,10-tetrahydropentacen-6-yl)phenyl]-5-propan-2-ylbenzimidazolo[1,2-a]quinazoline
• PubChem CID: 87277134
• Molecular Formula: C63H61N3
• Molecular Weight: 860.20 g/mol
• Exact Mass: 859.49
• IUPAC Name: 3-[4-(1,1,4,4,8,8,11,11-octamethyl-13-naphthalen-1-yl-2,3,9,10-tetrahydropentacen-6-yl)phenyl]-5-propan-2-ylbenzimidazolo[1,2-a]quinazoline
• SMILES: CC(C)c1nc2nc3ccccc3n2c2ccc(-c3ccc(-c4c5cc6c(cc5c(-c5cccc7ccccc57)c5cc7c(cc45)C(C)(C)CCC7(C)C)C(C)(C)CCC6(C)C)cc3)cc12
• InChI: InChI=1S/C63H61N3/c1-37(2)58-48-32-41(26-27-54(48)66-55-21-14-13-20-53(55)64-59(66)65-58)38-22-24-40(25-23-38)56-44-33-49-51(62(7,8)30-28-60(49,3)4)35-46(44)57(43-19-15-17-39-16-11-12-18-42(39)43)47-36-52-50(34-45(47)56)61(5,6)29-31-63(52,9)10/h11-27,32-37H,28-31H2,1-10H3
• InChIKey: RSCGJHSOYJJQNZ-UHFFFAOYSA-N
• XLogP: 17.32
• TPSA: 30.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.20
LogP ≤ 5	17.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1,4,4,8,8,11,11-octamethyl-13-naphthalen-1-yl-2,3,9,10-tetrahydropentacen-6-yl)phenyl]-5-propan-2-ylbenzimidazolo[1,2-a]quinazoline?

The IUPAC name of 3-[4-(1,1,4,4,8,8,11,11-octamethyl-13-naphthalen-1-yl-2,3,9,10-tetrahydropentacen-6-yl)phenyl]-5-propan-2-ylbenzimidazolo[1,2-a]quinazoline (CID 87277134) is 3-[4-(1,1,4,4,8,8,11,11-octamethyl-13-naphthalen-1-yl-2,3,9,10-tetrahydropentacen-6-yl)phenyl]-5-propan-2-ylbenzimidazolo[1,2-a]quinazoline.

What is the SMILES notation for 3-[4-(1,1,4,4,8,8,11,11-octamethyl-13-naphthalen-1-yl-2,3,9,10-tetrahydropentacen-6-yl)phenyl]-5-propan-2-ylbenzimidazolo[1,2-a]quinazoline?

The canonical SMILES for 3-[4-(1,1,4,4,8,8,11,11-octamethyl-13-naphthalen-1-yl-2,3,9,10-tetrahydropentacen-6-yl)phenyl]-5-propan-2-ylbenzimidazolo[1,2-a]quinazoline is CC(C)c1nc2nc3ccccc3n2c2ccc(-c3ccc(-c4c5cc6c(cc5c(-c5cccc7ccccc57)c5cc7c(cc45)C(C)(C)CCC7(C)C)C(C)(C)CCC6(C)C)cc3)cc12.

What is the InChIKey of 3-[4-(1,1,4,4,8,8,11,11-octamethyl-13-naphthalen-1-yl-2,3,9,10-tetrahydropentacen-6-yl)phenyl]-5-propan-2-ylbenzimidazolo[1,2-a]quinazoline?

The InChIKey is RSCGJHSOYJJQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H61N3/c1-37(2)58-48-32-41(26-27-54(48)66-55-21-14-13-20-53(55)64-59(66)65-58)38-22-24-40(25-23-38)56-44-33-49-51(62(7,8)30-28-60(49,3)4)35-46(44)57(43-19-15-17-39-16-11-12-18-42(39)43)47-36-52-50(34-45(47)56)61(5,6)29-31-63(52,9)10/h11-27,32-37H,28-31H2,1-10H3.

What are the key properties of 3-[4-(1,1,4,4,8,8,11,11-octamethyl-13-naphthalen-1-yl-2,3,9,10-tetrahydropentacen-6-yl)phenyl]-5-propan-2-ylbenzimidazolo[1,2-a]quinazoline?

3-[4-(1,1,4,4,8,8,11,11-octamethyl-13-naphthalen-1-yl-2,3,9,10-tetrahydropentacen-6-yl)phenyl]-5-propan-2-ylbenzimidazolo[1,2-a]quinazoline has a molecular weight of 860.20 g/mol, XLogP of 17.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1,1,4,4,8,8,11,11-octamethyl-13-naphthalen-1-yl-2,3,9,10-tetrahydropentacen-6-yl)phenyl]-5-propan-2-ylbenzimidazolo[1,2-a]quinazoline is sourced from PubChem (CID 87277134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).