2-cyclohexa-1,5-dien-1-yl-7-phenylphenanthrene

C26H19- — CID 140887937

IUPAC2-cyclohexa-1,5-dien-1-yl-7-phenylphenanthrene
SMILESC1=CC(c2ccc3c(ccc4cc(-c5ccccc5)ccc43)c2)=C[CH-]C1
InChIInChI=1S/C26H19/c1-3-7-19(8-4-1)21-13-15-25-23(17-21)11-12-24-18-22(14-16-26(24)25)20-9-5-2-6-10-20/h1,3-18H,2H2/q-1
InChIKeyMJZQDUQHIVKTPR-UHFFFAOYSA-N
MW331.44 g/mol
LogP7.21
Rot. Bonds2

About 2-cyclohexa-1,5-dien-1-yl-7-phenylphenanthrene

2-cyclohexa-1,5-dien-1-yl-7-phenylphenanthrene (PubChem CID 140887937) has the molecular formula C26H19- and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-7-phenylphenanthrene.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yl-7-phenylphenanthrene
PubChem CID140887937
Molecular FormulaC26H19-
Molecular Weight331.44 g/mol
Exact Mass331.15
IUPAC Name2-cyclohexa-1,5-dien-1-yl-7-phenylphenanthrene
SMILESC1=CC(c2ccc3c(ccc4cc(-c5ccccc5)ccc43)c2)=C[CH-]C1
InChIInChI=1S/C26H19/c1-3-7-19(8-4-1)21-13-15-25-23(17-21)11-12-24-18-22(14-16-26(24)25)20-9-5-2-6-10-20/h1,3-18H,2H2/q-1
InChIKeyMJZQDUQHIVKTPR-UHFFFAOYSA-N
XLogP7.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.44
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(4-naphthalen-2-ylphenyl)-7-[7-(4-phenylphenyl)phenanthren-2-yl]phenanthrene
CID 59629194
3-phenylbenzo[a]anthracene
CID 59412661
2-cyclohexa-2,5-dien-1-yl-7-phenylphenanthrene;2,7-diphenylphenanthrene
CID 159069491
N,N-bis(3-phenanthren-2-ylphenyl)-3-phenylaniline
CID 135299449
2-naphthalen-2-yl-7-(3-naphthalen-2-ylphenyl)phenanthrene
CID 59399010
heptadecacyclo[59.3.1.12,6.113,17.118,22.129,33.134,38.145,49.150,54.05,10.09,14.021,26.025,30.037,42.041,46.053,58.057,62]doheptaconta-1(65),2(72),3,5,7,9,11,13,15,17(71),18(70),19,21,23,25,27,29,31,33(69),34(68),35,37,39,41,43,45,47,49(67),50(66),51,53,55,57,59,61,63-hexatriacontaene
CID 164669270
2-naphthalen-1-yl-7-(4-phenylphenyl)phenanthrene
CID 59638748
N,N-bis(4-phenanthren-2-ylphenyl)-4-phenylaniline
CID 135299389
N,N-bis[4-(4-phenanthren-2-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 135299426
acetylene;2-[(9E,11Z)-10-tricyclo[12.4.0.02,7]octadeca-1(18),2,4,6,9,11,14,16-octaenyl]-8-(4-triphenylen-2-ylphenyl)chrysene
CID 144660064
3-chrysen-3-yl-9-phenylchrysene
CID 140818401
4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)phenanthren-2-yl]-N,N-diphenylaniline
CID 145009490

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-7-phenylphenanthrene?
The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-7-phenylphenanthrene (CID 140887937) is 2-cyclohexa-1,5-dien-1-yl-7-phenylphenanthrene.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-7-phenylphenanthrene?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-7-phenylphenanthrene is C1=CC(c2ccc3c(ccc4cc(-c5ccccc5)ccc43)c2)=C[CH-]C1.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-7-phenylphenanthrene?
The InChIKey is MJZQDUQHIVKTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19/c1-3-7-19(8-4-1)21-13-15-25-23(17-21)11-12-24-18-22(14-16-26(24)25)20-9-5-2-6-10-20/h1,3-18H,2H2/q-1.
What are the key properties of 2-cyclohexa-1,5-dien-1-yl-7-phenylphenanthrene?
2-cyclohexa-1,5-dien-1-yl-7-phenylphenanthrene has a molecular weight of 331.44 g/mol, XLogP of 7.21, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-yl-7-phenylphenanthrene is sourced from PubChem (CID 140887937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).