[4-[bis(9-ethylcarbazol-3-yl)amino]phenyl]-phenylmethanone

C41H33N3O — CID 177399395

IUPAC[4-[bis(9-ethylcarbazol-3-yl)amino]phenyl]-phenylmethanone
SMILESCCn1c2ccccc2c2cc(N(c3ccc(C(=O)c4ccccc4)cc3)c3ccc4c(c3)c3ccccc3n4CC)ccc21
InChIInChI=1S/C41H33N3O/c1-3-42-37-16-10-8-14-33(37)35-26-31(22-24-39(35)42)44(30-20-18-29(19-21-30)41(45)28-12-6-5-7-13-28)32-23-25-40-36(27-32)34-15-9-11-17-38(34)43(40)4-2/h5-27H,3-4H2,1-2H3
InChIKeyWLAQJHKMZZHJMP-UHFFFAOYSA-N
MW583.74 g/mol
LogP10.64
Rot. Bonds7

About [4-[bis(9-ethylcarbazol-3-yl)amino]phenyl]-phenylmethanone

[4-[bis(9-ethylcarbazol-3-yl)amino]phenyl]-phenylmethanone (PubChem CID 177399395) has the molecular formula C41H33N3O and a molecular weight of 583.74 g/mol. Its IUPAC name is [4-[bis(9-ethylcarbazol-3-yl)amino]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[bis(9-ethylcarbazol-3-yl)amino]phenyl]-phenylmethanone
PubChem CID177399395
Molecular FormulaC41H33N3O
Molecular Weight583.74 g/mol
Exact Mass583.26
IUPAC Name[4-[bis(9-ethylcarbazol-3-yl)amino]phenyl]-phenylmethanone
SMILESCCn1c2ccccc2c2cc(N(c3ccc(C(=O)c4ccccc4)cc3)c3ccc4c(c3)c3ccccc3n4CC)ccc21
InChIInChI=1S/C41H33N3O/c1-3-42-37-16-10-8-14-33(37)35-26-31(22-24-39(35)42)44(30-20-18-29(19-21-30)41(45)28-12-6-5-7-13-28)32-23-25-40-36(27-32)34-15-9-11-17-38(34)43(40)4-2/h5-27H,3-4H2,1-2H3
InChIKeyWLAQJHKMZZHJMP-UHFFFAOYSA-N
XLogP10.64
TPSA30.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.74
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-ethylcarbazole-3-carboxylic acid
CID 4912869
9-ethyl-3-[(E)-2-(9-ethylcarbazol-3-yl)-1,2-diphenylethenyl]carbazole
CID 102220131
9-ethyl-N,N-dimethylcarbazole-3-carboxamide
CID 163964567
23-ethyl-N,N-diphenyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-amine
CID 89417765
3-N-(9-ethylcarbazol-2-yl)-1-N,1-N-diphenyl-3-N-[3-(N-phenylanilino)phenyl]benzene-1,3-diamine
CID 177275887
phenyl-[2-[3-(N-phenylanilino)carbazol-9-yl]phenyl]methanone
CID 121420603
(6-amino-9-ethylcarbazol-3-yl)-phenylmethanone
CID 118892872
[2-(6-benzoyl-9-ethylcarbazol-3-yl)-2-oxoethyl]-dimethylsulfanium
CID 59664419
(9-pentylcarbazol-3-yl)-phenylmethanone
CID 56651356
9-ethylcarbazole-3-carboxylate
CID 7148416
[9-(2-ethylbutyl)carbazol-3-yl]-phenylmethanone
CID 70957250
23-ethyl-N,N-bis(4-phenylphenyl)-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaen-10-amine
CID 86677000

Frequently Asked Questions

What is the IUPAC name of [4-[bis(9-ethylcarbazol-3-yl)amino]phenyl]-phenylmethanone?
The IUPAC name of [4-[bis(9-ethylcarbazol-3-yl)amino]phenyl]-phenylmethanone (CID 177399395) is [4-[bis(9-ethylcarbazol-3-yl)amino]phenyl]-phenylmethanone.
What is the SMILES notation for [4-[bis(9-ethylcarbazol-3-yl)amino]phenyl]-phenylmethanone?
The canonical SMILES for [4-[bis(9-ethylcarbazol-3-yl)amino]phenyl]-phenylmethanone is CCn1c2ccccc2c2cc(N(c3ccc(C(=O)c4ccccc4)cc3)c3ccc4c(c3)c3ccccc3n4CC)ccc21.
What is the InChIKey of [4-[bis(9-ethylcarbazol-3-yl)amino]phenyl]-phenylmethanone?
The InChIKey is WLAQJHKMZZHJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33N3O/c1-3-42-37-16-10-8-14-33(37)35-26-31(22-24-39(35)42)44(30-20-18-29(19-21-30)41(45)28-12-6-5-7-13-28)32-23-25-40-36(27-32)34-15-9-11-17-38(34)43(40)4-2/h5-27H,3-4H2,1-2H3.
What are the key properties of [4-[bis(9-ethylcarbazol-3-yl)amino]phenyl]-phenylmethanone?
[4-[bis(9-ethylcarbazol-3-yl)amino]phenyl]-phenylmethanone has a molecular weight of 583.74 g/mol, XLogP of 10.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis(9-ethylcarbazol-3-yl)amino]phenyl]-phenylmethanone is sourced from PubChem (CID 177399395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).