N,9-bis(4-tert-butylphenyl)-N-[3-(3-phenylpyrrolo[3,2-b]carbazol-9-yl)phenyl]carbazol-3-amine

C58H50N4 — CID 118315251

IUPACN,9-bis(4-tert-butylphenyl)-N-[3-(3-phenylpyrrolo[3,2-b]carbazol-9-yl)phenyl]carbazol-3-amine
SMILESCC(C)(C)c1ccc(N(c2cccc(-n3c4ccccc4c4cc5c(ccn5-c5ccccc5)cc43)c2)c2ccc3c(c2)c2ccccc2n3-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C58H50N4/c1-57(2,3)40-23-27-43(28-24-40)60(47-31-32-54-50(37-47)48-19-10-12-21-52(48)61(54)44-29-25-41(26-30-44)58(4,5)6)45-17-14-18-46(36-45)62-53-22-13-11-20-49(53)51-38-55-39(35-56(51)62)33-34-59(55)42-15-8-7-9-16-42/h7-38H,1-6H3
InChIKeySLPFUBBGQXVVMM-UHFFFAOYSA-N
MW803.07 g/mol
LogP15.89
Rot. Bonds6

About N,9-bis(4-tert-butylphenyl)-N-[3-(3-phenylpyrrolo[3,2-b]carbazol-9-yl)phenyl]carbazol-3-amine

N,9-bis(4-tert-butylphenyl)-N-[3-(3-phenylpyrrolo[3,2-b]carbazol-9-yl)phenyl]carbazol-3-amine (PubChem CID 118315251) has the molecular formula C58H50N4 and a molecular weight of 803.07 g/mol. Its IUPAC name is N,9-bis(4-tert-butylphenyl)-N-[3-(3-phenylpyrrolo[3,2-b]carbazol-9-yl)phenyl]carbazol-3-amine.

Molecular Properties

Compound NameN,9-bis(4-tert-butylphenyl)-N-[3-(3-phenylpyrrolo[3,2-b]carbazol-9-yl)phenyl]carbazol-3-amine
PubChem CID118315251
Molecular FormulaC58H50N4
Molecular Weight803.07 g/mol
Exact Mass802.40
IUPAC NameN,9-bis(4-tert-butylphenyl)-N-[3-(3-phenylpyrrolo[3,2-b]carbazol-9-yl)phenyl]carbazol-3-amine
SMILESCC(C)(C)c1ccc(N(c2cccc(-n3c4ccccc4c4cc5c(ccn5-c5ccccc5)cc43)c2)c2ccc3c(c2)c2ccccc2n3-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C58H50N4/c1-57(2,3)40-23-27-43(28-24-40)60(47-31-32-54-50(37-47)48-19-10-12-21-52(48)61(54)44-29-25-41(26-30-44)58(4,5)6)45-17-14-18-46(36-45)62-53-22-13-11-20-49(53)51-38-55-39(35-56(51)62)33-34-59(55)42-15-8-7-9-16-42/h7-38H,1-6H3
InChIKeySLPFUBBGQXVVMM-UHFFFAOYSA-N
XLogP15.89
TPSA18.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.07
LogP ≤ 515.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-bis(4-tert-butylphenyl)-3-(3-phenylpyrrolo[2,3-c]carbazol-6-yl)aniline;N-phenyl-N-[3-(3-phenylpyrrolo[2,3-c]carbazol-6-yl)phenyl]naphthalen-2-amine;N-phenyl-N-[4-(3-phenylpyrrolo[2,3-c]carbazol-6-yl)phenyl]naphthalen-2-amine
CID 162156424
N-[4-(10,17-diphenyl-10,17,23-triazahexacyclo[11.10.0.03,11.04,9.014,22.016,20]tricosa-1(13),2,4,6,8,11,14(22),15,18,20-decaen-23-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 90267289
N-(4-tert-butylphenyl)-N,9-diphenylcarbazol-2-amine
CID 167340371
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,N-diphenyl-4-(7-phenyl-7,14-diazapentacyclo[11.7.0.03,11.04,8.015,20]icosa-1(13),2,4(8),5,9,11,15,17,19-nonaen-14-yl)aniline
CID 90223257
N,9-diphenyl-N-[4-[2-[4-(N-phenylanilino)phenyl]propan-2-yl]phenyl]carbazol-3-amine
CID 168810563
N,N-bis(4-tert-butylphenyl)-9-[3-(2-phenylpropan-2-yl)phenyl]carbazol-3-amine;9-[3,5-bis(2-phenylpropan-2-yl)phenyl]-3-carbazol-9-ylcarbazole;N,N-diphenyl-9-[4-(2-phenylpropan-2-yl)phenyl]carbazol-3-amine
CID 163526099
N,N-diphenyl-9-(9-phenylcarbazol-3-yl)carbazol-3-amine
CID 90168095
N-phenyl-9-(9-phenylcarbazol-3-yl)-N-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]carbazol-3-amine
CID 59365518
N,9-bis(4-tert-butylphenyl)-N-[3-(1,2-diphenylpyrrolo[2,3-a]carbazol-10-yl)phenyl]carbazol-3-amine
CID 118315727
N,9-bis(4-methylphenyl)-N-[3-(1-phenylpyrrolo[2,3-a]carbazol-10-yl)phenyl]carbazol-3-amine
CID 118315166
3-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenylaniline
CID 175173187

Frequently Asked Questions

What is the IUPAC name of N,9-bis(4-tert-butylphenyl)-N-[3-(3-phenylpyrrolo[3,2-b]carbazol-9-yl)phenyl]carbazol-3-amine?
The IUPAC name of N,9-bis(4-tert-butylphenyl)-N-[3-(3-phenylpyrrolo[3,2-b]carbazol-9-yl)phenyl]carbazol-3-amine (CID 118315251) is N,9-bis(4-tert-butylphenyl)-N-[3-(3-phenylpyrrolo[3,2-b]carbazol-9-yl)phenyl]carbazol-3-amine.
What is the SMILES notation for N,9-bis(4-tert-butylphenyl)-N-[3-(3-phenylpyrrolo[3,2-b]carbazol-9-yl)phenyl]carbazol-3-amine?
The canonical SMILES for N,9-bis(4-tert-butylphenyl)-N-[3-(3-phenylpyrrolo[3,2-b]carbazol-9-yl)phenyl]carbazol-3-amine is CC(C)(C)c1ccc(N(c2cccc(-n3c4ccccc4c4cc5c(ccn5-c5ccccc5)cc43)c2)c2ccc3c(c2)c2ccccc2n3-c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of N,9-bis(4-tert-butylphenyl)-N-[3-(3-phenylpyrrolo[3,2-b]carbazol-9-yl)phenyl]carbazol-3-amine?
The InChIKey is SLPFUBBGQXVVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H50N4/c1-57(2,3)40-23-27-43(28-24-40)60(47-31-32-54-50(37-47)48-19-10-12-21-52(48)61(54)44-29-25-41(26-30-44)58(4,5)6)45-17-14-18-46(36-45)62-53-22-13-11-20-49(53)51-38-55-39(35-56(51)62)33-34-59(55)42-15-8-7-9-16-42/h7-38H,1-6H3.
What are the key properties of N,9-bis(4-tert-butylphenyl)-N-[3-(3-phenylpyrrolo[3,2-b]carbazol-9-yl)phenyl]carbazol-3-amine?
N,9-bis(4-tert-butylphenyl)-N-[3-(3-phenylpyrrolo[3,2-b]carbazol-9-yl)phenyl]carbazol-3-amine has a molecular weight of 803.07 g/mol, XLogP of 15.89, 6 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-(3-phenylpyrrolo[3,2-b]carbazol-9-yl)phenyl]carbazol-3-amine is sourced from PubChem (CID 118315251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).