3-[6-[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]-3-pyridinyl]-1,10-phenanthroline

C51H29N3 — CID 167411895

About 3-[6-[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]-3-pyridinyl]-1,10-phenanthroline

3-[6-[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]-3-pyridinyl]-1,10-phenanthroline (PubChem CID 167411895) has the molecular formula C51H29N3 and a molecular weight of 683.81 g/mol. Its IUPAC name is 3-[6-[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]-3-pyridinyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 3-[6-[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]-3-pyridinyl]-1,10-phenanthroline
• PubChem CID: 167411895
• Molecular Formula: C51H29N3
• Molecular Weight: 683.81 g/mol
• Exact Mass: 683.24
• IUPAC Name: 3-[6-[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]-3-pyridinyl]-1,10-phenanthroline
• SMILES: c1cnc2c(c1)ccc1cc(-c3ccc(-c4ccc(-c5cc6ccc7cccc8c9cccc%10ccc%11cccc(c(c5)c6c78)c%11c%109)cc4)nc3)cnc12
• InChI: InChI=1S/C51H29N3/c1-5-32-16-17-33-7-3-11-43-44-27-39(25-36-20-18-34-6-2-10-42(47(34)49(36)44)41(9-1)46(32)48(33)43)30-12-14-31(15-13-30)45-23-22-38(28-53-45)40-26-37-21-19-35-8-4-24-52-50(35)51(37)54-29-40/h1-29H/b42-41-,44-43-
• InChIKey: VEVJNIOMQBMBDH-KDIVXAAYSA-N
• XLogP: 13.54
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.81
LogP ≤ 5	13.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[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]-3-pyridinyl]-1,10-phenanthroline?

The IUPAC name of 3-[6-[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]-3-pyridinyl]-1,10-phenanthroline (CID 167411895) is 3-[6-[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]-3-pyridinyl]-1,10-phenanthroline.

What is the SMILES notation for 3-[6-[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]-3-pyridinyl]-1,10-phenanthroline?

The canonical SMILES for 3-[6-[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]-3-pyridinyl]-1,10-phenanthroline is c1cnc2c(c1)ccc1cc(-c3ccc(-c4ccc(-c5cc6ccc7cccc8c9cccc%10ccc%11cccc(c(c5)c6c78)c%11c%109)cc4)nc3)cnc12.

What is the InChIKey of 3-[6-[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]-3-pyridinyl]-1,10-phenanthroline?

The InChIKey is VEVJNIOMQBMBDH-KDIVXAAYSA-N. The full InChI is InChI=1S/C51H29N3/c1-5-32-16-17-33-7-3-11-43-44-27-39(25-36-20-18-34-6-2-10-42(47(34)49(36)44)41(9-1)46(32)48(33)43)30-12-14-31(15-13-30)45-23-22-38(28-53-45)40-26-37-21-19-35-8-4-24-52-50(35)51(37)54-29-40/h1-29H/b42-41-,44-43-.

What are the key properties of 3-[6-[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]-3-pyridinyl]-1,10-phenanthroline?

3-[6-[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]-3-pyridinyl]-1,10-phenanthroline has a molecular weight of 683.81 g/mol, XLogP of 13.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[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]-3-pyridinyl]-1,10-phenanthroline is sourced from PubChem (CID 167411895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).