N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-[4-[11-(4-phenylphenyl)benzo[a]carbazol-9-yl]phenyl]aniline

C64H44N2 — CID 129287020

IUPACN,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-[4-[11-(4-phenylphenyl)benzo[a]carbazol-9-yl]phenyl]aniline
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(N(c3ccc(-c4ccc(-c5ccc6c7ccc8ccccc8c7n(-c7ccc(-c8ccccc8)cc7)c6c5)cc4)cc3)c3ccc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])cc3)cc2)c([2H])c1[2H]
InChIInChI=1S/C64H44N2/c1-4-12-45(13-5-1)49-24-34-56(35-25-49)65(57-36-26-50(27-37-57)46-14-6-2-7-15-46)58-38-28-52(29-39-58)48-20-22-53(23-21-48)55-33-42-61-62-43-32-54-18-10-11-19-60(54)64(62)66(63(61)44-55)59-40-30-51(31-41-59)47-16-8-3-9-17-47/h1-44H/i1D,2D,4D,5D,6D,7D,12D,13D,14D,15D
InChIKeyAORVUYMYFFEAPZ-PNRYHIBMSA-N
MW851.13 g/mol
LogP17.74
Rot. Bonds9

About N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-[4-[11-(4-phenylphenyl)benzo[a]carbazol-9-yl]phenyl]aniline

N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-[4-[11-(4-phenylphenyl)benzo[a]carbazol-9-yl]phenyl]aniline (PubChem CID 129287020) has the molecular formula C64H44N2 and a molecular weight of 851.13 g/mol. Its IUPAC name is N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-[4-[11-(4-phenylphenyl)benzo[a]carbazol-9-yl]phenyl]aniline.

Molecular Properties

Compound NameN,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-[4-[11-(4-phenylphenyl)benzo[a]carbazol-9-yl]phenyl]aniline
PubChem CID129287020
Molecular FormulaC64H44N2
Molecular Weight851.13 g/mol
Exact Mass850.41
IUPAC NameN,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-[4-[11-(4-phenylphenyl)benzo[a]carbazol-9-yl]phenyl]aniline
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(N(c3ccc(-c4ccc(-c5ccc6c7ccc8ccccc8c7n(-c7ccc(-c8ccccc8)cc7)c6c5)cc4)cc3)c3ccc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])cc3)cc2)c([2H])c1[2H]
InChIInChI=1S/C64H44N2/c1-4-12-45(13-5-1)49-24-34-56(35-25-49)65(57-36-26-50(27-37-57)46-14-6-2-7-15-46)58-38-28-52(29-39-58)48-20-22-53(23-21-48)55-33-42-61-62-43-32-54-18-10-11-19-60(54)64(62)66(63(61)44-55)59-40-30-51(31-41-59)47-16-8-3-9-17-47/h1-44H/i1D,2D,4D,5D,6D,7D,12D,13D,14D,15D
InChIKeyAORVUYMYFFEAPZ-PNRYHIBMSA-N
XLogP17.74
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.13
LogP ≤ 517.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-[3-[4-(N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anilino)phenyl]-5-(11-phenylbenzo[a]carbazol-8-yl)phenyl]-N-phenylaniline;N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-phenyl-4-[4-[21-(4-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl]phenyl]aniline;N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-phenyl-N-[4-[4-[21-(4-phenylphenyl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl]phenyl]phenyl]aniline
CID 158182508
N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]naphthalen-2-amine
CID 168781863
N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-(4-phenylphenyl)phenanthren-2-amine
CID 168781839
N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-[4-(10-phenylphenanthren-9-yl)phenyl]naphthalen-2-amine
CID 168781816
4-phenanthren-3-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]aniline
CID 168782134
N-(4-benzo[a]carbazol-11-ylphenyl)-7-phenyl-N-(4-phenylphenyl)naphthalen-2-amine
CID 167038330
N,4-diphenyl-N-[4-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)phenyl]aniline
CID 154589094
7-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 168781883
N-(4-dibenzothiophen-3-ylphenyl)-4-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]aniline
CID 168781993
N-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-7-(4-naphthalen-1-ylphenyl)-N-phenylbenzo[c]carbazol-10-amine;N-(3,5-diphenylphenyl)-11-(4-naphthalen-2-ylphenyl)-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[a]carbazol-8-amine
CID 161055366
N-(4-dibenzofuran-2-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 168781922
N-(3,5-diphenylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]naphthalen-1-amine
CID 168781568

Frequently Asked Questions

What is the IUPAC name of N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-[4-[11-(4-phenylphenyl)benzo[a]carbazol-9-yl]phenyl]aniline?
The IUPAC name of N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-[4-[11-(4-phenylphenyl)benzo[a]carbazol-9-yl]phenyl]aniline (CID 129287020) is N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-[4-[11-(4-phenylphenyl)benzo[a]carbazol-9-yl]phenyl]aniline.
What is the SMILES notation for N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-[4-[11-(4-phenylphenyl)benzo[a]carbazol-9-yl]phenyl]aniline?
The canonical SMILES for N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-[4-[11-(4-phenylphenyl)benzo[a]carbazol-9-yl]phenyl]aniline is [2H]c1c([2H])c([2H])c(-c2ccc(N(c3ccc(-c4ccc(-c5ccc6c7ccc8ccccc8c7n(-c7ccc(-c8ccccc8)cc7)c6c5)cc4)cc3)c3ccc(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])cc3)cc2)c([2H])c1[2H].
What is the InChIKey of N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-[4-[11-(4-phenylphenyl)benzo[a]carbazol-9-yl]phenyl]aniline?
The InChIKey is AORVUYMYFFEAPZ-PNRYHIBMSA-N. The full InChI is InChI=1S/C64H44N2/c1-4-12-45(13-5-1)49-24-34-56(35-25-49)65(57-36-26-50(27-37-57)46-14-6-2-7-15-46)58-38-28-52(29-39-58)48-20-22-53(23-21-48)55-33-42-61-62-43-32-54-18-10-11-19-60(54)64(62)66(63(61)44-55)59-40-30-51(31-41-59)47-16-8-3-9-17-47/h1-44H/i1D,2D,4D,5D,6D,7D,12D,13D,14D,15D.
What are the key properties of N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-[4-[11-(4-phenylphenyl)benzo[a]carbazol-9-yl]phenyl]aniline?
N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-[4-[11-(4-phenylphenyl)benzo[a]carbazol-9-yl]phenyl]aniline has a molecular weight of 851.13 g/mol, XLogP of 17.74, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-4-[4-[11-(4-phenylphenyl)benzo[a]carbazol-9-yl]phenyl]aniline is sourced from PubChem (CID 129287020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).