4-[4-(10-phenylanthracen-9-yl)phenyl]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-tetradecaene

C54H32 — CID 167412773

About 4-[4-(10-phenylanthracen-9-yl)phenyl]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-tetradecaene

4-[4-(10-phenylanthracen-9-yl)phenyl]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-tetradecaene (PubChem CID 167412773) has the molecular formula C54H32 and a molecular weight of 680.85 g/mol. Its IUPAC name is 4-[4-(10-phenylanthracen-9-yl)phenyl]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-tetradecaene.

Molecular Properties

• Compound Name: 4-[4-(10-phenylanthracen-9-yl)phenyl]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-tetradecaene
• PubChem CID: 167412773
• Molecular Formula: C54H32
• Molecular Weight: 680.85 g/mol
• Exact Mass: 680.25
• IUPAC Name: 4-[4-(10-phenylanthracen-9-yl)phenyl]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-tetradecaene
• SMILES: c1ccc(-c2c3ccccc3c(-c3ccc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)cc3)c3ccccc23)cc1
• InChI: InChI=1S/C54H32/c1-2-11-34(12-3-1)49-41-16-4-6-18-43(41)50(44-19-7-5-17-42(44)49)38-25-23-33(24-26-38)40-31-39-30-29-37-14-9-21-46-45-20-8-13-35-27-28-36-15-10-22-47(53(36)51(35)45)48(32-40)54(39)52(37)46/h1-32H/b46-45-,48-47-
• InChIKey: FKDILNHIHXBBFO-ZETBOMJFSA-N
• XLogP: 15.35
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.85
LogP ≤ 5	15.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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-[4-(10-phenylanthracen-9-yl)phenyl]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-tetradecaene?

The IUPAC name of 4-[4-(10-phenylanthracen-9-yl)phenyl]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-tetradecaene (CID 167412773) is 4-[4-(10-phenylanthracen-9-yl)phenyl]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-tetradecaene.

What is the SMILES notation for 4-[4-(10-phenylanthracen-9-yl)phenyl]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-tetradecaene?

The canonical SMILES for 4-[4-(10-phenylanthracen-9-yl)phenyl]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-tetradecaene is c1ccc(-c2c3ccccc3c(-c3ccc(-c4cc5ccc6cccc7c8cccc9ccc%10cccc(c(c4)c5c67)c%10c98)cc3)c3ccccc23)cc1.

What is the InChIKey of 4-[4-(10-phenylanthracen-9-yl)phenyl]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-tetradecaene?

The InChIKey is FKDILNHIHXBBFO-ZETBOMJFSA-N. The full InChI is InChI=1S/C54H32/c1-2-11-34(12-3-1)49-41-16-4-6-18-43(41)50(44-19-7-5-17-42(44)49)38-25-23-33(24-26-38)40-31-39-30-29-37-14-9-21-46-45-20-8-13-35-27-28-36-15-10-22-47(53(36)51(35)45)48(32-40)54(39)52(37)46/h1-32H/b46-45-,48-47-.

What are the key properties of 4-[4-(10-phenylanthracen-9-yl)phenyl]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-tetradecaene?

4-[4-(10-phenylanthracen-9-yl)phenyl]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-tetradecaene has a molecular weight of 680.85 g/mol, XLogP of 15.35, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(10-phenylanthracen-9-yl)phenyl]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-tetradecaene is sourced from PubChem (CID 167412773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).