N,9-bis(4-tert-butylphenyl)-N-[3-(1,2-diphenylpyrrolo[2,3-a]carbazol-10-yl)phenyl]carbazol-3-amine

C64H54N4 — CID 118315727

IUPACN,9-bis(4-tert-butylphenyl)-N-[3-(1,2-diphenylpyrrolo[2,3-a]carbazol-10-yl)phenyl]carbazol-3-amine
SMILESCC(C)(C)c1ccc(N(c2cccc(-n3c4ccccc4c4ccc5cc(-c6ccccc6)n(-c6ccccc6)c5c43)c2)c2ccc3c(c2)c2ccccc2n3-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C64H54N4/c1-63(2,3)45-29-33-48(34-30-45)65(52-37-39-59-56(42-52)54-25-14-15-26-57(54)66(59)49-35-31-46(32-36-49)64(4,5)6)50-22-17-23-51(41-50)68-58-27-16-13-24-53(58)55-38-28-44-40-60(43-18-9-7-10-19-43)67(61(44)62(55)68)47-20-11-8-12-21-47/h7-42H,1-6H3
InChIKeyLFYMLMBADQDRIC-UHFFFAOYSA-N
MW879.16 g/mol
LogP17.56
Rot. Bonds7

About N,9-bis(4-tert-butylphenyl)-N-[3-(1,2-diphenylpyrrolo[2,3-a]carbazol-10-yl)phenyl]carbazol-3-amine

N,9-bis(4-tert-butylphenyl)-N-[3-(1,2-diphenylpyrrolo[2,3-a]carbazol-10-yl)phenyl]carbazol-3-amine (PubChem CID 118315727) has the molecular formula C64H54N4 and a molecular weight of 879.16 g/mol. Its IUPAC name is N,9-bis(4-tert-butylphenyl)-N-[3-(1,2-diphenylpyrrolo[2,3-a]carbazol-10-yl)phenyl]carbazol-3-amine.

Molecular Properties

Compound NameN,9-bis(4-tert-butylphenyl)-N-[3-(1,2-diphenylpyrrolo[2,3-a]carbazol-10-yl)phenyl]carbazol-3-amine
PubChem CID118315727
Molecular FormulaC64H54N4
Molecular Weight879.16 g/mol
Exact Mass878.43
IUPAC NameN,9-bis(4-tert-butylphenyl)-N-[3-(1,2-diphenylpyrrolo[2,3-a]carbazol-10-yl)phenyl]carbazol-3-amine
SMILESCC(C)(C)c1ccc(N(c2cccc(-n3c4ccccc4c4ccc5cc(-c6ccccc6)n(-c6ccccc6)c5c43)c2)c2ccc3c(c2)c2ccccc2n3-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C64H54N4/c1-63(2,3)45-29-33-48(34-30-45)65(52-37-39-59-56(42-52)54-25-14-15-26-57(54)66(59)49-35-31-46(32-36-49)64(4,5)6)50-22-17-23-51(41-50)68-58-27-16-13-24-53(58)55-38-28-44-40-60(43-18-9-7-10-19-43)67(61(44)62(55)68)47-20-11-8-12-21-47/h7-42H,1-6H3
InChIKeyLFYMLMBADQDRIC-UHFFFAOYSA-N
XLogP17.56
TPSA18.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.16
LogP ≤ 517.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-(4-tert-butylphenyl)-N-[4-(1,2-diphenylpyrrolo[2,3-a]carbazol-10-yl)phenyl]-N-(4-propan-2-ylphenyl)carbazol-3-amine;N-[3-(1,2-diphenylpyrrolo[2,3-a]carbazol-10-yl)phenyl]-N,9-bis(4-methylphenyl)carbazol-3-amine;N-[4-(1,2-diphenylpyrrolo[2,3-a]carbazol-10-yl)phenyl]-N,9-bis(4-methylphenyl)carbazol-3-amine
CID 160823280
3-(1,2-diphenylpyrrolo[2,3-a]carbazol-10-yl)-N,N-diphenylaniline
CID 118315677
9-(3-tert-butylphenyl)-3-[9-(3-tert-butylphenyl)carbazol-3-yl]carbazole;9-(4-tert-butylphenyl)-3-[9-(4-tert-butylphenyl)carbazol-3-yl]carbazole;N,N-diphenyl-3-[3-[9-[3-(N-phenylanilino)phenyl]carbazol-3-yl]carbazol-9-yl]aniline;N,N-diphenyl-4-[3-[9-[4-(N-phenylanilino)phenyl]carbazol-3-yl]carbazol-9-yl]aniline
CID 161395896
N-(4-tert-butylphenyl)-N,9-diphenylcarbazol-2-amine
CID 167340371
N,N,12-triphenyl-5-[3-(N-phenylanilino)phenyl]indolo[3,2-c]carbazol-2-amine
CID 90050790
N,9-bis(4-tert-butylphenyl)-N-[3-(3-phenylpyrrolo[3,2-b]carbazol-9-yl)phenyl]carbazol-3-amine
CID 118315251
N,9-bis(4-methylphenyl)-N-[3-(1-phenylpyrrolo[2,3-a]carbazol-10-yl)phenyl]carbazol-3-amine
CID 118315166
N-phenyl-3-(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)-N-(4-phenylphenyl)aniline
CID 154589062
4-tert-butyl-N-[4-[12-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]indolo[3,2-c]carbazol-5-yl]phenyl]-N-(4-tert-butylphenyl)aniline
CID 88541137
N-(4-tert-butylphenyl)-4-[9-(4-tert-butylphenyl)carbazol-3-yl]-N-phenylaniline
CID 143859069
N-phenyl-N-(4-phenylphenyl)-6-[5-(4-phenylphenyl)indolo[3,2-c]carbazol-12-yl]naphthalen-2-amine
CID 145273366
N,9-diphenyl-N-[3-[3-(4-phenylphenyl)pyrrolo[3,2-a]carbazol-10-yl]phenyl]carbazol-3-amine
CID 118315481

Frequently Asked Questions

What is the IUPAC name of N,9-bis(4-tert-butylphenyl)-N-[3-(1,2-diphenylpyrrolo[2,3-a]carbazol-10-yl)phenyl]carbazol-3-amine?
The IUPAC name of N,9-bis(4-tert-butylphenyl)-N-[3-(1,2-diphenylpyrrolo[2,3-a]carbazol-10-yl)phenyl]carbazol-3-amine (CID 118315727) is N,9-bis(4-tert-butylphenyl)-N-[3-(1,2-diphenylpyrrolo[2,3-a]carbazol-10-yl)phenyl]carbazol-3-amine.
What is the SMILES notation for N,9-bis(4-tert-butylphenyl)-N-[3-(1,2-diphenylpyrrolo[2,3-a]carbazol-10-yl)phenyl]carbazol-3-amine?
The canonical SMILES for N,9-bis(4-tert-butylphenyl)-N-[3-(1,2-diphenylpyrrolo[2,3-a]carbazol-10-yl)phenyl]carbazol-3-amine is CC(C)(C)c1ccc(N(c2cccc(-n3c4ccccc4c4ccc5cc(-c6ccccc6)n(-c6ccccc6)c5c43)c2)c2ccc3c(c2)c2ccccc2n3-c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of N,9-bis(4-tert-butylphenyl)-N-[3-(1,2-diphenylpyrrolo[2,3-a]carbazol-10-yl)phenyl]carbazol-3-amine?
The InChIKey is LFYMLMBADQDRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H54N4/c1-63(2,3)45-29-33-48(34-30-45)65(52-37-39-59-56(42-52)54-25-14-15-26-57(54)66(59)49-35-31-46(32-36-49)64(4,5)6)50-22-17-23-51(41-50)68-58-27-16-13-24-53(58)55-38-28-44-40-60(43-18-9-7-10-19-43)67(61(44)62(55)68)47-20-11-8-12-21-47/h7-42H,1-6H3.
What are the key properties of N,9-bis(4-tert-butylphenyl)-N-[3-(1,2-diphenylpyrrolo[2,3-a]carbazol-10-yl)phenyl]carbazol-3-amine?
N,9-bis(4-tert-butylphenyl)-N-[3-(1,2-diphenylpyrrolo[2,3-a]carbazol-10-yl)phenyl]carbazol-3-amine has a molecular weight of 879.16 g/mol, XLogP of 17.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,9-bis(4-tert-butylphenyl)-N-[3-(1,2-diphenylpyrrolo[2,3-a]carbazol-10-yl)phenyl]carbazol-3-amine is sourced from PubChem (CID 118315727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).