6-cyclohexa-2,4-dien-1-yl-9-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-methyl-5-phenyl-4a,10b-dihydro-1,10-phenanthroline

C57H42N2 — CID 172547606

IUPAC6-cyclohexa-2,4-dien-1-yl-9-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-methyl-5-phenyl-4a,10b-dihydro-1,10-phenanthroline
SMILESCC1=NC2c3nc(-c4ccc(-c5ccc6c(-c7ccccc7)c7ccccc7c(-c7ccccc7)c6c5)cc4)ccc3C(C3C=CC=CC3)=C(c3ccccc3)C2C=C1
InChIInChI=1S/C57H42N2/c1-37-26-32-48-54(42-20-10-4-11-21-42)55(43-22-12-5-13-23-43)49-34-35-51(59-57(49)56(48)58-37)39-29-27-38(28-30-39)44-31-33-47-50(36-44)53(41-18-8-3-9-19-41)46-25-15-14-24-45(46)52(47)40-16-6-2-7-17-40/h2-22,24-36,43,48,56H,23H2,1H3
InChIKeyFUSZOSDWZQRNHM-UHFFFAOYSA-N
MW754.98 g/mol
LogP14.80
Rot. Bonds6

About 6-cyclohexa-2,4-dien-1-yl-9-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-methyl-5-phenyl-4a,10b-dihydro-1,10-phenanthroline

6-cyclohexa-2,4-dien-1-yl-9-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-methyl-5-phenyl-4a,10b-dihydro-1,10-phenanthroline (PubChem CID 172547606) has the molecular formula C57H42N2 and a molecular weight of 754.98 g/mol. Its IUPAC name is 6-cyclohexa-2,4-dien-1-yl-9-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-methyl-5-phenyl-4a,10b-dihydro-1,10-phenanthroline.

Molecular Properties

Compound Name6-cyclohexa-2,4-dien-1-yl-9-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-methyl-5-phenyl-4a,10b-dihydro-1,10-phenanthroline
PubChem CID172547606
Molecular FormulaC57H42N2
Molecular Weight754.98 g/mol
Exact Mass754.33
IUPAC Name6-cyclohexa-2,4-dien-1-yl-9-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-methyl-5-phenyl-4a,10b-dihydro-1,10-phenanthroline
SMILESCC1=NC2c3nc(-c4ccc(-c5ccc6c(-c7ccccc7)c7ccccc7c(-c7ccccc7)c6c5)cc4)ccc3C(C3C=CC=CC3)=C(c3ccccc3)C2C=C1
InChIInChI=1S/C57H42N2/c1-37-26-32-48-54(42-20-10-4-11-21-42)55(43-22-12-5-13-23-43)49-34-35-51(59-57(49)56(48)58-37)39-29-27-38(28-30-39)44-31-33-47-50(36-44)53(41-18-8-3-9-19-41)46-25-15-14-24-45(46)52(47)40-16-6-2-7-17-40/h2-22,24-36,43,48,56H,23H2,1H3
InChIKeyFUSZOSDWZQRNHM-UHFFFAOYSA-N
XLogP14.80
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.98
LogP ≤ 514.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[6-(10-cyclohexa-2,4-dien-1-yl-9-phenylanthracen-2-yl)-3-pyridinyl]-3-methylquinoxaline
CID 163795489
9-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-phenyl-4a,10b-dihydro-1,10-phenanthroline
CID 172547604
4-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-methylpyrimidine
CID 90361680
4-(4-bromonaphthalen-1-yl)-2-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)pyrimidine
CID 167257422
16-cyclohexa-2,4-dien-1-yl-13,21,28-triphenylheptacyclo[16.12.0.02,11.04,9.012,17.020,29.022,27]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene
CID 123283648
2-[9-[(1R)-cyclohexa-2,4-dien-1-yl]-10-(4-phenylphenyl)anthracen-2-yl]-1-phenylbenzimidazole
CID 155064850
2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-[2-[2-(2-triphenylen-2-ylphenyl)phenyl]phenyl]pyrimidine
CID 134407069
14-(4,4a-dihydronaphthalen-1-yl)-10,10-dimethyl-7-phenyl-21-(4-phenylphenyl)-10-silapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene
CID 91355521
2-cyclohexa-2,4-dien-1-yl-5-phenyl-1-[10-phenyl-9-(4-phenylphenyl)anthracen-2-yl]pyrrole
CID 89144491
2-[4-(9,10-diphenylanthracen-2-yl)naphthalen-1-yl]-4,6-diphenylpyridine
CID 59722087
6-cyclohexa-2,4-dien-1-yl-12-phenyl-2,8-bis[3-(trifluoromethyl)phenyl]-5,11-bis[4-[3-(trifluoromethyl)phenyl]phenyl]tetracene
CID 89278204
2,6,9,10-tetraphenylanthracene
CID 58645118

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexa-2,4-dien-1-yl-9-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-methyl-5-phenyl-4a,10b-dihydro-1,10-phenanthroline?
The IUPAC name of 6-cyclohexa-2,4-dien-1-yl-9-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-methyl-5-phenyl-4a,10b-dihydro-1,10-phenanthroline (CID 172547606) is 6-cyclohexa-2,4-dien-1-yl-9-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-methyl-5-phenyl-4a,10b-dihydro-1,10-phenanthroline.
What is the SMILES notation for 6-cyclohexa-2,4-dien-1-yl-9-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-methyl-5-phenyl-4a,10b-dihydro-1,10-phenanthroline?
The canonical SMILES for 6-cyclohexa-2,4-dien-1-yl-9-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-methyl-5-phenyl-4a,10b-dihydro-1,10-phenanthroline is CC1=NC2c3nc(-c4ccc(-c5ccc6c(-c7ccccc7)c7ccccc7c(-c7ccccc7)c6c5)cc4)ccc3C(C3C=CC=CC3)=C(c3ccccc3)C2C=C1.
What is the InChIKey of 6-cyclohexa-2,4-dien-1-yl-9-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-methyl-5-phenyl-4a,10b-dihydro-1,10-phenanthroline?
The InChIKey is FUSZOSDWZQRNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H42N2/c1-37-26-32-48-54(42-20-10-4-11-21-42)55(43-22-12-5-13-23-43)49-34-35-51(59-57(49)56(48)58-37)39-29-27-38(28-30-39)44-31-33-47-50(36-44)53(41-18-8-3-9-19-41)46-25-15-14-24-45(46)52(47)40-16-6-2-7-17-40/h2-22,24-36,43,48,56H,23H2,1H3.
What are the key properties of 6-cyclohexa-2,4-dien-1-yl-9-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-methyl-5-phenyl-4a,10b-dihydro-1,10-phenanthroline?
6-cyclohexa-2,4-dien-1-yl-9-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-methyl-5-phenyl-4a,10b-dihydro-1,10-phenanthroline has a molecular weight of 754.98 g/mol, XLogP of 14.80, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexa-2,4-dien-1-yl-9-[4-(9,10-diphenylanthracen-2-yl)phenyl]-2-methyl-5-phenyl-4a,10b-dihydro-1,10-phenanthroline is sourced from PubChem (CID 172547606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).