2,3,4,5,6-pentadeuterio-N-[4-(11,12-diphenylindolo[2,3-a]carbazol-5-yl)phenyl]-N-phenylaniline

C48H33N3 — CID 90126241

IUPAC2,3,4,5,6-pentadeuterio-N-[4-(11,12-diphenylindolo[2,3-a]carbazol-5-yl)phenyl]-N-phenylaniline
SMILES[2H]c1c([2H])c([2H])c(N(c2ccccc2)c2ccc(-c3cc4c5ccccc5n(-c5ccccc5)c4c4c3c3ccccc3n4-c3ccccc3)cc2)c([2H])c1[2H]
InChIInChI=1S/C48H33N3/c1-5-17-35(18-6-1)49(36-19-7-2-8-20-36)39-31-29-34(30-32-39)42-33-43-40-25-13-15-27-44(40)50(37-21-9-3-10-22-37)47(43)48-46(42)41-26-14-16-28-45(41)51(48)38-23-11-4-12-24-38/h1-33H/i1D,5D,6D,17D,18D
InChIKeyVLYIVQDVMJGLPW-WCEQKODJSA-N
MW656.84 g/mol
LogP13.02
Rot. Bonds6

About 2,3,4,5,6-pentadeuterio-N-[4-(11,12-diphenylindolo[2,3-a]carbazol-5-yl)phenyl]-N-phenylaniline

2,3,4,5,6-pentadeuterio-N-[4-(11,12-diphenylindolo[2,3-a]carbazol-5-yl)phenyl]-N-phenylaniline (PubChem CID 90126241) has the molecular formula C48H33N3 and a molecular weight of 656.84 g/mol. Its IUPAC name is 2,3,4,5,6-pentadeuterio-N-[4-(11,12-diphenylindolo[2,3-a]carbazol-5-yl)phenyl]-N-phenylaniline.

Molecular Properties

Compound Name2,3,4,5,6-pentadeuterio-N-[4-(11,12-diphenylindolo[2,3-a]carbazol-5-yl)phenyl]-N-phenylaniline
PubChem CID90126241
Molecular FormulaC48H33N3
Molecular Weight656.84 g/mol
Exact Mass656.30
IUPAC Name2,3,4,5,6-pentadeuterio-N-[4-(11,12-diphenylindolo[2,3-a]carbazol-5-yl)phenyl]-N-phenylaniline
SMILES[2H]c1c([2H])c([2H])c(N(c2ccccc2)c2ccc(-c3cc4c5ccccc5n(-c5ccccc5)c4c4c3c3ccccc3n4-c3ccccc3)cc2)c([2H])c1[2H]
InChIInChI=1S/C48H33N3/c1-5-17-35(18-6-1)49(36-19-7-2-8-20-36)39-31-29-34(30-32-39)42-33-43-40-25-13-15-27-44(40)50(37-21-9-3-10-22-37)47(43)48-46(42)41-26-14-16-28-45(41)51(48)38-23-11-4-12-24-38/h1-33H/i1D,5D,6D,17D,18D
InChIKeyVLYIVQDVMJGLPW-WCEQKODJSA-N
XLogP13.02
TPSA13.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.84
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5,12-diphenylindolo[3,2-c]carbazol-6-yl)-N,N-diphenylaniline
CID 135225138
4-phenyl-N-(4-phenylphenyl)-N-[4-(3,8,11,12-tetraphenylindolo[2,3-a]carbazol-5-yl)phenyl]aniline
CID 90126284
N,N-diphenyl-4-(12-phenyl-[1]benzofuro[2,3-a]carbazol-6-yl)aniline
CID 134275427
4-(3,8-dinaphthalen-1-yl-11,12-diphenylindolo[2,3-a]carbazol-5-yl)-N,N-diphenylaniline
CID 90126271
4-[3-(2,3,4,5,6-pentadeuteriophenyl)-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaen-16-yl]-N,N-diphenylaniline
CID 89341650
4-[3-(2,3,4,5,6-pentadeuteriophenyl)-3-azahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-18-yl]-N,N-diphenylaniline
CID 89341595
2,3,4,5,6-pentadeuterio-N-[4-[2-[9-(3,5-diphenylphenyl)carbazol-2-yl]phenyl]phenyl]-N-phenylaniline
CID 126628010
4-phenyl-N-[4-(12-phenyl-[1]benzofuro[2,3-a]carbazol-6-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 135225140
2,3,5,6-tetradeuterio-4-(9-phenylcarbazol-3-yl)-N-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline
CID 165384298
11,12-diphenyl-5-[3-(9-phenylcarbazol-3-yl)phenyl]indolo[2,3-a]carbazole
CID 138736516
N-(2,3,4,5,6-pentadeuteriophenyl)-9-(4-phenylphenyl)-N-triphenylen-2-ylcarbazol-2-amine
CID 140910752
N,9-diphenyl-1-[4-(N-phenylanilino)phenyl]carbazol-3-amine
CID 146296558

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentadeuterio-N-[4-(11,12-diphenylindolo[2,3-a]carbazol-5-yl)phenyl]-N-phenylaniline?
The IUPAC name of 2,3,4,5,6-pentadeuterio-N-[4-(11,12-diphenylindolo[2,3-a]carbazol-5-yl)phenyl]-N-phenylaniline (CID 90126241) is 2,3,4,5,6-pentadeuterio-N-[4-(11,12-diphenylindolo[2,3-a]carbazol-5-yl)phenyl]-N-phenylaniline.
What is the SMILES notation for 2,3,4,5,6-pentadeuterio-N-[4-(11,12-diphenylindolo[2,3-a]carbazol-5-yl)phenyl]-N-phenylaniline?
The canonical SMILES for 2,3,4,5,6-pentadeuterio-N-[4-(11,12-diphenylindolo[2,3-a]carbazol-5-yl)phenyl]-N-phenylaniline is [2H]c1c([2H])c([2H])c(N(c2ccccc2)c2ccc(-c3cc4c5ccccc5n(-c5ccccc5)c4c4c3c3ccccc3n4-c3ccccc3)cc2)c([2H])c1[2H].
What is the InChIKey of 2,3,4,5,6-pentadeuterio-N-[4-(11,12-diphenylindolo[2,3-a]carbazol-5-yl)phenyl]-N-phenylaniline?
The InChIKey is VLYIVQDVMJGLPW-WCEQKODJSA-N. The full InChI is InChI=1S/C48H33N3/c1-5-17-35(18-6-1)49(36-19-7-2-8-20-36)39-31-29-34(30-32-39)42-33-43-40-25-13-15-27-44(40)50(37-21-9-3-10-22-37)47(43)48-46(42)41-26-14-16-28-45(41)51(48)38-23-11-4-12-24-38/h1-33H/i1D,5D,6D,17D,18D.
What are the key properties of 2,3,4,5,6-pentadeuterio-N-[4-(11,12-diphenylindolo[2,3-a]carbazol-5-yl)phenyl]-N-phenylaniline?
2,3,4,5,6-pentadeuterio-N-[4-(11,12-diphenylindolo[2,3-a]carbazol-5-yl)phenyl]-N-phenylaniline has a molecular weight of 656.84 g/mol, XLogP of 13.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentadeuterio-N-[4-(11,12-diphenylindolo[2,3-a]carbazol-5-yl)phenyl]-N-phenylaniline is sourced from PubChem (CID 90126241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).