2-methyl-N-[(E)-2-methyl-1-phenylbut-1-enyl]-9-naphthalen-2-yl-N,1-diphenylpyrrolo[2,3-b]carbazol-3-amine

C48H39N3 — CID 144646022

IUPAC2-methyl-N-[(E)-2-methyl-1-phenylbut-1-enyl]-9-naphthalen-2-yl-N,1-diphenylpyrrolo[2,3-b]carbazol-3-amine
SMILESCC/C(C)=C(\c1ccccc1)N(c1ccccc1)c1c(C)n(-c2ccccc2)c2cc3c(cc12)c1ccccc1n3-c1ccc2ccccc2c1
InChIInChI=1S/C48H39N3/c1-4-33(2)47(36-19-8-5-9-20-36)51(39-24-12-7-13-25-39)48-34(3)49(38-22-10-6-11-23-38)46-32-45-42(31-43(46)48)41-26-16-17-27-44(41)50(45)40-29-28-35-18-14-15-21-37(35)30-40/h5-32H,4H2,1-3H3/b47-33+
InChIKeyGMIPEVWVJQKMGK-MDJIHJIFSA-N
MW657.86 g/mol
LogP13.17
Rot. Bonds7

About 2-methyl-N-[(E)-2-methyl-1-phenylbut-1-enyl]-9-naphthalen-2-yl-N,1-diphenylpyrrolo[2,3-b]carbazol-3-amine

2-methyl-N-[(E)-2-methyl-1-phenylbut-1-enyl]-9-naphthalen-2-yl-N,1-diphenylpyrrolo[2,3-b]carbazol-3-amine (PubChem CID 144646022) has the molecular formula C48H39N3 and a molecular weight of 657.86 g/mol. Its IUPAC name is 2-methyl-N-[(E)-2-methyl-1-phenylbut-1-enyl]-9-naphthalen-2-yl-N,1-diphenylpyrrolo[2,3-b]carbazol-3-amine.

Molecular Properties

Compound Name2-methyl-N-[(E)-2-methyl-1-phenylbut-1-enyl]-9-naphthalen-2-yl-N,1-diphenylpyrrolo[2,3-b]carbazol-3-amine
PubChem CID144646022
Molecular FormulaC48H39N3
Molecular Weight657.86 g/mol
Exact Mass657.31
IUPAC Name2-methyl-N-[(E)-2-methyl-1-phenylbut-1-enyl]-9-naphthalen-2-yl-N,1-diphenylpyrrolo[2,3-b]carbazol-3-amine
SMILESCC/C(C)=C(\c1ccccc1)N(c1ccccc1)c1c(C)n(-c2ccccc2)c2cc3c(cc12)c1ccccc1n3-c1ccc2ccccc2c1
InChIInChI=1S/C48H39N3/c1-4-33(2)47(36-19-8-5-9-20-36)51(39-24-12-7-13-25-39)48-34(3)49(38-22-10-6-11-23-38)46-32-45-42(31-43(46)48)41-26-16-17-27-44(41)50(45)40-29-28-35-18-14-15-21-37(35)30-40/h5-32H,4H2,1-3H3/b47-33+
InChIKeyGMIPEVWVJQKMGK-MDJIHJIFSA-N
XLogP13.17
TPSA13.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.86
LogP ≤ 513.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

11-(9-naphthalen-2-ylcarbazol-3-yl)-5-phenylindolo[3,2-b]carbazole
CID 149025135
7-(4-carbazol-9-ylphenyl)-5-phenanthren-2-ylindolo[2,3-b]carbazole
CID 134168535
3,6-bis[4-(4-carbazol-9-ylphenyl)phenyl]-9-naphthalen-2-ylcarbazole;N,N-diphenyl-4-[4-[6-[4-[4-(N-phenylanilino)phenyl]phenyl]-9-(4-phenylphenyl)carbazol-3-yl]phenyl]aniline
CID 159344155
9-naphthalen-2-yl-2-N,4-N,4-N-triphenyl-2-N-(9-phenylcarbazol-3-yl)carbazole-2,4-diamine
CID 154965674
N-(4-naphthalen-2-ylphenyl)-N-phenyl-3-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)aniline
CID 139500549
N-[4-(7-benzo[b]carbazol-5-ylnaphthalen-2-yl)phenyl]-4-naphthalen-2-yl-N-phenylaniline
CID 170363145
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
3,6-bis(4-carbazol-9-ylphenyl)-9-naphthalen-2-ylcarbazole;N-[4-[6-[4-(N-naphthalen-1-ylanilino)phenyl]-9-phenylcarbazol-3-yl]phenyl]-N-phenylnaphthalen-1-amine;4-[9-naphthalen-2-yl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]-N,N-diphenylaniline;N-[4-[9-naphthalen-2-yl-6-[4-(N-(4-phenylphenyl)anilino)phenyl]carbazol-3-yl]phenyl]-N,4-diphenylaniline
CID 158432139
N-(4-carbazol-9-ylphenyl)-4-[6-(4-naphthalen-2-ylphenyl)-9-phenylcarbazol-3-yl]-N-phenylaniline
CID 59501688
1-N-naphthalen-2-yl-3-N-[3-(N-naphthalen-2-ylanilino)phenyl]-1-N-phenyl-3-N-(9-phenylcarbazol-3-yl)benzene-1,3-diamine
CID 177275896
16-(3-carbazol-9-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
CID 155465799
N-[4-[3,5-bis(9-naphthalen-2-ylcarbazol-3-yl)phenyl]phenyl]-9-phenyl-N-(9-phenylcarbazol-3-yl)carbazol-3-amine
CID 121311239

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(E)-2-methyl-1-phenylbut-1-enyl]-9-naphthalen-2-yl-N,1-diphenylpyrrolo[2,3-b]carbazol-3-amine?
The IUPAC name of 2-methyl-N-[(E)-2-methyl-1-phenylbut-1-enyl]-9-naphthalen-2-yl-N,1-diphenylpyrrolo[2,3-b]carbazol-3-amine (CID 144646022) is 2-methyl-N-[(E)-2-methyl-1-phenylbut-1-enyl]-9-naphthalen-2-yl-N,1-diphenylpyrrolo[2,3-b]carbazol-3-amine.
What is the SMILES notation for 2-methyl-N-[(E)-2-methyl-1-phenylbut-1-enyl]-9-naphthalen-2-yl-N,1-diphenylpyrrolo[2,3-b]carbazol-3-amine?
The canonical SMILES for 2-methyl-N-[(E)-2-methyl-1-phenylbut-1-enyl]-9-naphthalen-2-yl-N,1-diphenylpyrrolo[2,3-b]carbazol-3-amine is CC/C(C)=C(\c1ccccc1)N(c1ccccc1)c1c(C)n(-c2ccccc2)c2cc3c(cc12)c1ccccc1n3-c1ccc2ccccc2c1.
What is the InChIKey of 2-methyl-N-[(E)-2-methyl-1-phenylbut-1-enyl]-9-naphthalen-2-yl-N,1-diphenylpyrrolo[2,3-b]carbazol-3-amine?
The InChIKey is GMIPEVWVJQKMGK-MDJIHJIFSA-N. The full InChI is InChI=1S/C48H39N3/c1-4-33(2)47(36-19-8-5-9-20-36)51(39-24-12-7-13-25-39)48-34(3)49(38-22-10-6-11-23-38)46-32-45-42(31-43(46)48)41-26-16-17-27-44(41)50(45)40-29-28-35-18-14-15-21-37(35)30-40/h5-32H,4H2,1-3H3/b47-33+.
What are the key properties of 2-methyl-N-[(E)-2-methyl-1-phenylbut-1-enyl]-9-naphthalen-2-yl-N,1-diphenylpyrrolo[2,3-b]carbazol-3-amine?
2-methyl-N-[(E)-2-methyl-1-phenylbut-1-enyl]-9-naphthalen-2-yl-N,1-diphenylpyrrolo[2,3-b]carbazol-3-amine has a molecular weight of 657.86 g/mol, XLogP of 13.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(E)-2-methyl-1-phenylbut-1-enyl]-9-naphthalen-2-yl-N,1-diphenylpyrrolo[2,3-b]carbazol-3-amine is sourced from PubChem (CID 144646022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).