[4-[3-methyl-6-(1-pyren-1-ylethyl)carbazol-9-yl]phenyl]-phenylmethanone

C44H31NO — CID 156686552

IUPAC[4-[3-methyl-6-(1-pyren-1-ylethyl)carbazol-9-yl]phenyl]-phenylmethanone
SMILESCc1ccc2c(c1)c1cc(C(C)c3ccc4ccc5cccc6ccc3c4c56)ccc1n2-c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C44H31NO/c1-27-11-23-40-38(25-27)39-26-34(18-24-41(39)45(40)35-19-14-33(15-20-35)44(46)32-7-4-3-5-8-32)28(2)36-21-16-31-13-12-29-9-6-10-30-17-22-37(36)43(31)42(29)30/h3-26,28H,1-2H3
InChIKeyUKCFPPWKEVWQHQ-UHFFFAOYSA-N
MW589.74 g/mol
LogP11.37
Rot. Bonds5

About [4-[3-methyl-6-(1-pyren-1-ylethyl)carbazol-9-yl]phenyl]-phenylmethanone

[4-[3-methyl-6-(1-pyren-1-ylethyl)carbazol-9-yl]phenyl]-phenylmethanone (PubChem CID 156686552) has the molecular formula C44H31NO and a molecular weight of 589.74 g/mol. Its IUPAC name is [4-[3-methyl-6-(1-pyren-1-ylethyl)carbazol-9-yl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[3-methyl-6-(1-pyren-1-ylethyl)carbazol-9-yl]phenyl]-phenylmethanone
PubChem CID156686552
Molecular FormulaC44H31NO
Molecular Weight589.74 g/mol
Exact Mass589.24
IUPAC Name[4-[3-methyl-6-(1-pyren-1-ylethyl)carbazol-9-yl]phenyl]-phenylmethanone
SMILESCc1ccc2c(c1)c1cc(C(C)c3ccc4ccc5cccc6ccc3c4c56)ccc1n2-c1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C44H31NO/c1-27-11-23-40-38(25-27)39-26-34(18-24-41(39)45(40)35-19-14-33(15-20-35)44(46)32-7-4-3-5-8-32)28(2)36-21-16-31-13-12-29-9-6-10-30-17-22-37(36)43(31)42(29)30/h3-26,28H,1-2H3
InChIKeyUKCFPPWKEVWQHQ-UHFFFAOYSA-N
XLogP11.37
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.74
LogP ≤ 511.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]methanone
CID 102359107
10-methyl-7-phenylbenzo[c]carbazole
CID 66635542
9-(3-carbazol-9-ylphenyl)carbazole;9-(4-carbazol-9-ylphenyl)carbazole;3,6-dimethyl-9-phenylcarbazole;ethane;2-methyl-9-phenylcarbazole;3-methyl-9-phenylcarbazole
CID 159290394
methyl(1-pyren-1-ylethyl)phosphane
CID 144875386
9-[6-(3,6-dimethylcarbazol-9-yl)pyren-2-yl]-3,6-dimethylcarbazole
CID 126500907
bis(2-methyl-6-propan-2-ylnaphthalene);1-propan-2-ylanthracene;1-propan-2-ylpyrene
CID 160772436
naphthalen-2-yl-[4-(3-phenylpyrrolo[2,3-c]carbazol-6-yl)phenyl]methanone
CID 118315304
(5-methyl-2-propan-2-ylphenyl)-phenylmethanone
CID 617254
2-methyl-9-phenylcarbazole;3-methyl-9-phenylcarbazole
CID 159508303
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
4-(1-anthracen-9-ylethyl)-N-(4-methylphenyl)naphthalen-1-amine;ethane;N-(4-methylphenyl)-4-(1-pyren-1-ylethyl)naphthalen-1-amine;1-methyl-4-propan-2-ylbenzene;tetrakis(N-phenylnaphthalen-1-amine);4-propan-2-ylbenzoic acid;bis(1-propan-2-ylpyrene)
CID 160594080
3-carbazol-9-yl-6-methyl-9-phenylcarbazole;2-(3-methylcarbazol-9-yl)-9-phenylcarbazole
CID 158584509

Frequently Asked Questions

What is the IUPAC name of [4-[3-methyl-6-(1-pyren-1-ylethyl)carbazol-9-yl]phenyl]-phenylmethanone?
The IUPAC name of [4-[3-methyl-6-(1-pyren-1-ylethyl)carbazol-9-yl]phenyl]-phenylmethanone (CID 156686552) is [4-[3-methyl-6-(1-pyren-1-ylethyl)carbazol-9-yl]phenyl]-phenylmethanone.
What is the SMILES notation for [4-[3-methyl-6-(1-pyren-1-ylethyl)carbazol-9-yl]phenyl]-phenylmethanone?
The canonical SMILES for [4-[3-methyl-6-(1-pyren-1-ylethyl)carbazol-9-yl]phenyl]-phenylmethanone is Cc1ccc2c(c1)c1cc(C(C)c3ccc4ccc5cccc6ccc3c4c56)ccc1n2-c1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of [4-[3-methyl-6-(1-pyren-1-ylethyl)carbazol-9-yl]phenyl]-phenylmethanone?
The InChIKey is UKCFPPWKEVWQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H31NO/c1-27-11-23-40-38(25-27)39-26-34(18-24-41(39)45(40)35-19-14-33(15-20-35)44(46)32-7-4-3-5-8-32)28(2)36-21-16-31-13-12-29-9-6-10-30-17-22-37(36)43(31)42(29)30/h3-26,28H,1-2H3.
What are the key properties of [4-[3-methyl-6-(1-pyren-1-ylethyl)carbazol-9-yl]phenyl]-phenylmethanone?
[4-[3-methyl-6-(1-pyren-1-ylethyl)carbazol-9-yl]phenyl]-phenylmethanone has a molecular weight of 589.74 g/mol, XLogP of 11.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-methyl-6-(1-pyren-1-ylethyl)carbazol-9-yl]phenyl]-phenylmethanone is sourced from PubChem (CID 156686552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).