4-phenanthren-9-ylheptacyclo[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

C42H24 — CID 167410426

IUPAC4-phenanthren-9-ylheptacyclo[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
SMILESc1ccc2c(c1)cc(-c1cc3ccc4cccc5c6cccc7ccc8cccc(c(c1)c3c45)c8c76)c1ccccc12
InChIInChI=1S/C42H24/c1-2-12-31-28(8-1)23-37(33-14-4-3-13-32(31)33)30-22-29-21-20-27-10-6-16-35-34-15-5-9-25-18-19-26-11-7-17-36(41(26)39(25)34)38(24-30)42(29)40(27)35/h1-24H/b35-34-,38-36-
InChIKeyZMIJVZWZSGQHSY-JVPTXHQBSA-N
MW528.65 g/mol
LogP12.02
Rot. Bonds1

About 4-phenanthren-9-ylheptacyclo[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-phenanthren-9-ylheptacyclo[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 167410426) has the molecular formula C42H24 and a molecular weight of 528.65 g/mol. Its IUPAC name is 4-phenanthren-9-ylheptacyclo[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 Name4-phenanthren-9-ylheptacyclo[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 CID167410426
Molecular FormulaC42H24
Molecular Weight528.65 g/mol
Exact Mass528.19
IUPAC Name4-phenanthren-9-ylheptacyclo[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
SMILESc1ccc2c(c1)cc(-c1cc3ccc4cccc5c6cccc7ccc8cccc(c(c1)c3c45)c8c76)c1ccccc12
InChIInChI=1S/C42H24/c1-2-12-31-28(8-1)23-37(33-14-4-3-13-32(31)33)30-22-29-21-20-27-10-6-16-35-34-15-5-9-25-18-19-26-11-7-17-36(41(26)39(25)34)38(24-30)42(29)40(27)35/h1-24H/b35-34-,38-36-
InChIKeyZMIJVZWZSGQHSY-JVPTXHQBSA-N
XLogP12.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 512.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 4-phenanthren-9-ylheptacyclo[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 with MolForge

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Related Compounds

16-benzo[a]anthracen-7-ylhexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaene
CID 167413015
2-pyren-1-ylperylene
CID 91500760
4-(7-benzo[e]pyren-4-ylnaphthalen-2-yl)benzo[e]pyrene
CID 59805106
9-[3,5-di(phenanthren-9-yl)phenyl]phenanthrene
CID 11801830
1,5-di(phenanthren-9-yl)pyrene
CID 155759767
N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)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-tetradecaen-4-amine
CID 167410381
4-[3-[3,5-di(pyren-4-yl)phenyl]-5-pyren-4-ylphenyl]pyrene
CID 140757115
8,24-di(phenanthren-9-yl)nonacyclo[16.14.1.14,11.02,16.05,10.019,28.021,26.029,33.015,34]tetratriaconta-1(32),2(16),3,5(10),6,8,11(34),12,14,17,19(28),20,22,24,26,29(33),30-heptadecaene;ethane
CID 143896980
2,5,8,11-tetra(chrysen-6-yl)perylene
CID 58435355
1-phenyl-3-pyren-2-yltriphenylene
CID 165375580
5-[4-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]phenyl]-1,10-phenanthroline
CID 167410663
benzo[e]pyrene
CID 9128

Frequently Asked Questions

What is the IUPAC name of 4-phenanthren-9-ylheptacyclo[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-phenanthren-9-ylheptacyclo[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 167410426) is 4-phenanthren-9-ylheptacyclo[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-phenanthren-9-ylheptacyclo[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-phenanthren-9-ylheptacyclo[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 c1ccc2c(c1)cc(-c1cc3ccc4cccc5c6cccc7ccc8cccc(c(c1)c3c45)c8c76)c1ccccc12.
What is the InChIKey of 4-phenanthren-9-ylheptacyclo[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 ZMIJVZWZSGQHSY-JVPTXHQBSA-N. The full InChI is InChI=1S/C42H24/c1-2-12-31-28(8-1)23-37(33-14-4-3-13-32(31)33)30-22-29-21-20-27-10-6-16-35-34-15-5-9-25-18-19-26-11-7-17-36(41(26)39(25)34)38(24-30)42(29)40(27)35/h1-24H/b35-34-,38-36-.
What are the key properties of 4-phenanthren-9-ylheptacyclo[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-phenanthren-9-ylheptacyclo[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 528.65 g/mol, XLogP of 12.02, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenanthren-9-ylheptacyclo[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 167410426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).