N-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-4-[4-(3,6-dimethylcarbazol-9-yl)phenyl]aniline

C44H36N2 — CID 167211663

IUPACN-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-4-[4-(3,6-dimethylcarbazol-9-yl)phenyl]aniline
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc(-c2ccc(Nc3ccc(-c4cccc(C5=CCCC=C5)c4)cc3)cc2)cc1
InChIInChI=1S/C44H36N2/c1-30-11-25-43-41(27-30)42-28-31(2)12-26-44(42)46(43)40-23-17-34(18-24-40)33-13-19-38(20-14-33)45-39-21-15-35(16-22-39)37-10-6-9-36(29-37)32-7-4-3-5-8-32/h4,6-29,45H,3,5H2,1-2H3
InChIKeyLFEOYZPJYWAJAO-UHFFFAOYSA-N
MW592.79 g/mol
LogP12.21
Rot. Bonds6

About N-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-4-[4-(3,6-dimethylcarbazol-9-yl)phenyl]aniline

N-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-4-[4-(3,6-dimethylcarbazol-9-yl)phenyl]aniline (PubChem CID 167211663) has the molecular formula C44H36N2 and a molecular weight of 592.79 g/mol. Its IUPAC name is N-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-4-[4-(3,6-dimethylcarbazol-9-yl)phenyl]aniline.

Molecular Properties

Compound NameN-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-4-[4-(3,6-dimethylcarbazol-9-yl)phenyl]aniline
PubChem CID167211663
Molecular FormulaC44H36N2
Molecular Weight592.79 g/mol
Exact Mass592.29
IUPAC NameN-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-4-[4-(3,6-dimethylcarbazol-9-yl)phenyl]aniline
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc(-c2ccc(Nc3ccc(-c4cccc(C5=CCCC=C5)c4)cc3)cc2)cc1
InChIInChI=1S/C44H36N2/c1-30-11-25-43-41(27-30)42-28-31(2)12-26-44(42)46(43)40-23-17-34(18-24-40)33-13-19-38(20-14-33)45-39-21-15-35(16-22-39)37-10-6-9-36(29-37)32-7-4-3-5-8-32/h4,6-29,45H,3,5H2,1-2H3
InChIKeyLFEOYZPJYWAJAO-UHFFFAOYSA-N
XLogP12.21
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.79
LogP ≤ 512.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,6-dimethyl-9-[4-[3-[3-(4-methylphenyl)phenyl]phenyl]phenyl]carbazole
CID 118488392
9-(4-cyclohexa-1,5-dien-1-ylphenyl)-3-phenylcarbazole
CID 130456805
9-[3-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;ethane
CID 177063272
9-[3-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-14-[4-(3-phenylphenyl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 177063273
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-3-(9-phenylcarbazol-4-yl)aniline
CID 167195742
2-(3-methylphenyl)-4-[6-methyl-9-(4-phenylphenyl)carbazol-3-yl]-N-(4-phenylphenyl)aniline
CID 121261977
3,6-bis[6-methyl-9-(4-methylphenyl)carbazol-3-yl]-9-(4-methylphenyl)carbazole
CID 59412028
3-methyl-6-[6-methyl-9-(3-methylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 174182038
6-methyl-N,9-diphenylcarbazol-3-amine
CID 58807692
24-(3-cyclohexa-1,5-dien-1-ylphenyl)-6,10-diphenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaene;ethane
CID 144604490
9-[4-[3-[4-(4-carbazol-9-ylphenyl)cyclohepta-1,4,6-trien-1-yl]-5-cyclohexa-1,5-dien-1-ylphenyl]phenyl]carbazole;ethane
CID 143109598
3-[9-[4-(3-methyl-5-phenylphenyl)phenyl]carbazol-3-yl]-9-phenylcarbazole;3-methyl-9-phenyl-6-[9-[4-(3-phenylphenyl)phenyl]carbazol-3-yl]carbazole
CID 157292241

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-4-[4-(3,6-dimethylcarbazol-9-yl)phenyl]aniline?
The IUPAC name of N-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-4-[4-(3,6-dimethylcarbazol-9-yl)phenyl]aniline (CID 167211663) is N-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-4-[4-(3,6-dimethylcarbazol-9-yl)phenyl]aniline.
What is the SMILES notation for N-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-4-[4-(3,6-dimethylcarbazol-9-yl)phenyl]aniline?
The canonical SMILES for N-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-4-[4-(3,6-dimethylcarbazol-9-yl)phenyl]aniline is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc(-c2ccc(Nc3ccc(-c4cccc(C5=CCCC=C5)c4)cc3)cc2)cc1.
What is the InChIKey of N-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-4-[4-(3,6-dimethylcarbazol-9-yl)phenyl]aniline?
The InChIKey is LFEOYZPJYWAJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N2/c1-30-11-25-43-41(27-30)42-28-31(2)12-26-44(42)46(43)40-23-17-34(18-24-40)33-13-19-38(20-14-33)45-39-21-15-35(16-22-39)37-10-6-9-36(29-37)32-7-4-3-5-8-32/h4,6-29,45H,3,5H2,1-2H3.
What are the key properties of N-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-4-[4-(3,6-dimethylcarbazol-9-yl)phenyl]aniline?
N-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-4-[4-(3,6-dimethylcarbazol-9-yl)phenyl]aniline has a molecular weight of 592.79 g/mol, XLogP of 12.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-4-[4-(3,6-dimethylcarbazol-9-yl)phenyl]aniline is sourced from PubChem (CID 167211663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).