2-[4-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline

C60H34N2 — CID 167411541

About 2-[4-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline

2-[4-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline (PubChem CID 167411541) has the molecular formula C60H34N2 and a molecular weight of 782.95 g/mol. Its IUPAC name is 2-[4-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[4-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline
• PubChem CID: 167411541
• Molecular Formula: C60H34N2
• Molecular Weight: 782.95 g/mol
• Exact Mass: 782.27
• IUPAC Name: 2-[4-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline
• SMILES: c1cnc2c(c1)ccc1ccc(-c3ccc(-c4c5ccccc5c(-c5cc6cccc7c8cccc9ccc%10cccc(c%11cccc5c%11c67)c%10c98)c5ccccc45)cc3)nc12
• InChI: InChI=1S/C60H34N2/c1-3-16-47-42(14-1)53(38-25-23-35(24-26-38)52-32-31-40-30-29-39-13-9-33-61-59(39)60(40)62-52)43-15-2-4-17-48(43)57(47)51-34-41-12-7-20-45-44-18-5-10-36-27-28-37-11-6-19-46(55(37)54(36)44)49-21-8-22-50(51)58(49)56(41)45/h1-34H/b45-44-,49-46-
• InChIKey: NPHKYPKTHDXUGR-LAJVUTFQSA-N
• XLogP: 16.45
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.95
LogP ≤ 5	16.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 2-[4-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline?

The IUPAC name of 2-[4-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline (CID 167411541) is 2-[4-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline.

What is the SMILES notation for 2-[4-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline?

The canonical SMILES for 2-[4-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline is c1cnc2c(c1)ccc1ccc(-c3ccc(-c4c5ccccc5c(-c5cc6cccc7c8cccc9ccc%10cccc(c%11cccc5c%11c67)c%10c98)c5ccccc45)cc3)nc12.

What is the InChIKey of 2-[4-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline?

The InChIKey is NPHKYPKTHDXUGR-LAJVUTFQSA-N. The full InChI is InChI=1S/C60H34N2/c1-3-16-47-42(14-1)53(38-25-23-35(24-26-38)52-32-31-40-30-29-39-13-9-33-61-59(39)60(40)62-52)43-15-2-4-17-48(43)57(47)51-34-41-12-7-20-45-44-18-5-10-36-27-28-37-11-6-19-46(55(37)54(36)44)49-21-8-22-50(51)58(49)56(41)45/h1-34H/b45-44-,49-46-.

What are the key properties of 2-[4-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline?

2-[4-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline has a molecular weight of 782.95 g/mol, XLogP of 16.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 167411541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).