6-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]quinoline

C49H29N — CID 167411285

About 6-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]quinoline

6-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]quinoline (PubChem CID 167411285) has the molecular formula C49H29N and a molecular weight of 631.78 g/mol. Its IUPAC name is 6-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]quinoline.

Molecular Properties

• Compound Name: 6-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]quinoline
• PubChem CID: 167411285
• Molecular Formula: C49H29N
• Molecular Weight: 631.78 g/mol
• Exact Mass: 631.23
• IUPAC Name: 6-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]quinoline
• SMILES: c1cnc2ccc(-c3ccc(-c4ccc(-c5cc6ccc7cccc8c9cccc%10ccc%11cccc(c(c5)c6c78)c%11c%109)cc4)cc3)cc2c1
• InChI: InChI=1S/C49H29N/c1-5-34-20-21-35-7-3-11-43-44-29-40(28-39-23-22-36-6-2-10-42(47(36)49(39)44)41(9-1)46(34)48(35)43)33-18-14-31(15-19-33)30-12-16-32(17-13-30)37-24-25-45-38(27-37)8-4-26-50-45/h1-29H/b42-41-,44-43-
• InChIKey: SPEWWMHMIGXUOW-KDIVXAAYSA-N
• XLogP: 13.59
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.78
LogP ≤ 5	13.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]quinoline?

The IUPAC name of 6-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]quinoline (CID 167411285) is 6-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]quinoline.

What is the SMILES notation for 6-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]quinoline?

The canonical SMILES for 6-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]quinoline is c1cnc2ccc(-c3ccc(-c4ccc(-c5cc6ccc7cccc8c9cccc%10ccc%11cccc(c(c5)c6c78)c%11c%109)cc4)cc3)cc2c1.

What is the InChIKey of 6-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]quinoline?

The InChIKey is SPEWWMHMIGXUOW-KDIVXAAYSA-N. The full InChI is InChI=1S/C49H29N/c1-5-34-20-21-35-7-3-11-43-44-29-40(28-39-23-22-36-6-2-10-42(47(36)49(39)44)41(9-1)46(34)48(35)43)33-18-14-31(15-19-33)30-12-16-32(17-13-30)37-24-25-45-38(27-37)8-4-26-50-45/h1-29H/b42-41-,44-43-.

What are the key properties of 6-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]quinoline?

6-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]quinoline has a molecular weight of 631.78 g/mol, XLogP of 13.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]quinoline is sourced from PubChem (CID 167411285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).