4-[10-(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)anthracen-9-yl]pyridine

C47H27N — CID 167411574

About 4-[10-(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)anthracen-9-yl]pyridine

4-[10-(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)anthracen-9-yl]pyridine (PubChem CID 167411574) has the molecular formula C47H27N and a molecular weight of 605.74 g/mol. Its IUPAC name is 4-[10-(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)anthracen-9-yl]pyridine.

Molecular Properties

• Compound Name: 4-[10-(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)anthracen-9-yl]pyridine
• PubChem CID: 167411574
• Molecular Formula: C47H27N
• Molecular Weight: 605.74 g/mol
• Exact Mass: 605.21
• IUPAC Name: 4-[10-(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)anthracen-9-yl]pyridine
• SMILES: c1ccc2c(-c3cc4ccc5cccc6c7cccc8ccc9cccc(c(c3)c4c56)c9c87)c3ccccc3c(-c3ccncc3)c2c1
• InChI: InChI=1S/C47H27N/c1-3-13-36-34(11-1)42(31-22-24-48-25-23-31)35-12-2-4-14-37(35)43(36)33-26-32-21-20-30-9-6-16-39-38-15-5-8-28-18-19-29-10-7-17-40(46(29)44(28)38)41(27-33)47(32)45(30)39/h1-27H/b39-38-,41-40-
• InChIKey: UBLWDUQPGODRRV-JZDQSOLYSA-N
• XLogP: 13.08
• TPSA: 12.89 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.74
LogP ≤ 5	13.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[10-(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)anthracen-9-yl]pyridine?

The IUPAC name of 4-[10-(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)anthracen-9-yl]pyridine (CID 167411574) is 4-[10-(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)anthracen-9-yl]pyridine.

What is the SMILES notation for 4-[10-(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)anthracen-9-yl]pyridine?

The canonical SMILES for 4-[10-(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)anthracen-9-yl]pyridine is c1ccc2c(-c3cc4ccc5cccc6c7cccc8ccc9cccc(c(c3)c4c56)c9c87)c3ccccc3c(-c3ccncc3)c2c1.

What is the InChIKey of 4-[10-(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)anthracen-9-yl]pyridine?

The InChIKey is UBLWDUQPGODRRV-JZDQSOLYSA-N. The full InChI is InChI=1S/C47H27N/c1-3-13-36-34(11-1)42(31-22-24-48-25-23-31)35-12-2-4-14-37(35)43(36)33-26-32-21-20-30-9-6-16-39-38-15-5-8-28-18-19-29-10-7-17-40(46(29)44(28)38)41(27-33)47(32)45(30)39/h1-27H/b39-38-,41-40-.

What are the key properties of 4-[10-(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)anthracen-9-yl]pyridine?

4-[10-(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)anthracen-9-yl]pyridine has a molecular weight of 605.74 g/mol, XLogP of 13.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-(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)anthracen-9-yl]pyridine is sourced from PubChem (CID 167411574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).