4-[6-[4-(N-cyclohexa-2,4-dien-1-ylanilino)-1-methylcyclohex-3-en-1-yl]-9-naphthalen-2-ylcarbazol-3-yl]-N,N-diphenylaniline

C59H49N3 — CID 166723467

IUPAC4-[6-[4-(N-cyclohexa-2,4-dien-1-ylanilino)-1-methylcyclohex-3-en-1-yl]-9-naphthalen-2-ylcarbazol-3-yl]-N,N-diphenylaniline
SMILESCC1(c2ccc3c(c2)c2cc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc2n3-c2ccc3ccccc3c2)CC=C(N(c2ccccc2)C2C=CC=CC2)CC1
InChIInChI=1S/C59H49N3/c1-59(38-36-53(37-39-59)61(50-22-10-4-11-23-50)51-24-12-5-13-25-51)47-30-35-58-56(42-47)55-41-46(29-34-57(55)62(58)54-33-28-43-16-14-15-17-45(43)40-54)44-26-31-52(32-27-44)60(48-18-6-2-7-19-48)49-20-8-3-9-21-49/h2-24,26-36,40-42,51H,25,37-39H2,1H3
InChIKeyZYNFITJLBMNXDR-UHFFFAOYSA-N
MW800.06 g/mol
LogP15.79
Rot. Bonds9

About 4-[6-[4-(N-cyclohexa-2,4-dien-1-ylanilino)-1-methylcyclohex-3-en-1-yl]-9-naphthalen-2-ylcarbazol-3-yl]-N,N-diphenylaniline

4-[6-[4-(N-cyclohexa-2,4-dien-1-ylanilino)-1-methylcyclohex-3-en-1-yl]-9-naphthalen-2-ylcarbazol-3-yl]-N,N-diphenylaniline (PubChem CID 166723467) has the molecular formula C59H49N3 and a molecular weight of 800.06 g/mol. Its IUPAC name is 4-[6-[4-(N-cyclohexa-2,4-dien-1-ylanilino)-1-methylcyclohex-3-en-1-yl]-9-naphthalen-2-ylcarbazol-3-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[6-[4-(N-cyclohexa-2,4-dien-1-ylanilino)-1-methylcyclohex-3-en-1-yl]-9-naphthalen-2-ylcarbazol-3-yl]-N,N-diphenylaniline
PubChem CID166723467
Molecular FormulaC59H49N3
Molecular Weight800.06 g/mol
Exact Mass799.39
IUPAC Name4-[6-[4-(N-cyclohexa-2,4-dien-1-ylanilino)-1-methylcyclohex-3-en-1-yl]-9-naphthalen-2-ylcarbazol-3-yl]-N,N-diphenylaniline
SMILESCC1(c2ccc3c(c2)c2cc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc2n3-c2ccc3ccccc3c2)CC=C(N(c2ccccc2)C2C=CC=CC2)CC1
InChIInChI=1S/C59H49N3/c1-59(38-36-53(37-39-59)61(50-22-10-4-11-23-50)51-24-12-5-13-25-51)47-30-35-58-56(42-47)55-41-46(29-34-57(55)62(58)54-33-28-43-16-14-15-17-45(43)40-54)44-26-31-52(32-27-44)60(48-18-6-2-7-19-48)49-20-8-3-9-21-49/h2-24,26-36,40-42,51H,25,37-39H2,1H3
InChIKeyZYNFITJLBMNXDR-UHFFFAOYSA-N
XLogP15.79
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.06
LogP ≤ 515.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-N-cyclohexa-2,4-dien-1-yl-1-N,1-N,3-N-triphenyl-5-(9-phenylcarbazol-3-yl)benzene-1,3-diamine
CID 129300989
4-[8-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-9-naphthalen-1-ylcarbazol-3-yl]-N,N-diphenylaniline
CID 146269861
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
N-cyclohexa-2,4-dien-1-yl-4-[27-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]-18-[4-(N-phenylanilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25-dodecaen-9-yl]-N-phenylaniline
CID 131994501
N-[4-(7-benzo[b]carbazol-5-ylnaphthalen-2-yl)phenyl]-4-naphthalen-2-yl-N-phenylaniline
CID 170363145
N-methyl-4-[4-(5-naphthalen-2-ylbenzo[b]carbazol-2-yl)phenyl]-N-phenylaniline
CID 126632612
N-(4-carbazol-9-ylphenyl)-4-[6-(4-naphthalen-2-ylphenyl)-9-phenylcarbazol-3-yl]-N-phenylaniline
CID 59501688
N-(4-phenylphenyl)-N-[4-[9-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbazol-3-yl]phenyl]naphthalen-2-amine
CID 170277583
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
3-N-cyclohexa-2,4-dien-1-yl-7,7-dimethyl-3-N,9-N,9-N-triphenyl-5-[4-(N-phenylanilino)phenyl]indeno[2,1-b]carbazole-3,9-diamine
CID 90050746
6-naphthalen-2-yl-N-[4-[2-[4-(N-(6-naphthalen-2-yl-9-phenylcarbazol-3-yl)anilino)phenyl]ethenyl]phenyl]-N,9-diphenylcarbazol-3-amine
CID 76557049
2,3,5,6-tetradeuterio-4-(9-naphthalen-2-ylcarbazol-3-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 165383888

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(N-cyclohexa-2,4-dien-1-ylanilino)-1-methylcyclohex-3-en-1-yl]-9-naphthalen-2-ylcarbazol-3-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[6-[4-(N-cyclohexa-2,4-dien-1-ylanilino)-1-methylcyclohex-3-en-1-yl]-9-naphthalen-2-ylcarbazol-3-yl]-N,N-diphenylaniline (CID 166723467) is 4-[6-[4-(N-cyclohexa-2,4-dien-1-ylanilino)-1-methylcyclohex-3-en-1-yl]-9-naphthalen-2-ylcarbazol-3-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[6-[4-(N-cyclohexa-2,4-dien-1-ylanilino)-1-methylcyclohex-3-en-1-yl]-9-naphthalen-2-ylcarbazol-3-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[6-[4-(N-cyclohexa-2,4-dien-1-ylanilino)-1-methylcyclohex-3-en-1-yl]-9-naphthalen-2-ylcarbazol-3-yl]-N,N-diphenylaniline is CC1(c2ccc3c(c2)c2cc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)ccc2n3-c2ccc3ccccc3c2)CC=C(N(c2ccccc2)C2C=CC=CC2)CC1.
What is the InChIKey of 4-[6-[4-(N-cyclohexa-2,4-dien-1-ylanilino)-1-methylcyclohex-3-en-1-yl]-9-naphthalen-2-ylcarbazol-3-yl]-N,N-diphenylaniline?
The InChIKey is ZYNFITJLBMNXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H49N3/c1-59(38-36-53(37-39-59)61(50-22-10-4-11-23-50)51-24-12-5-13-25-51)47-30-35-58-56(42-47)55-41-46(29-34-57(55)62(58)54-33-28-43-16-14-15-17-45(43)40-54)44-26-31-52(32-27-44)60(48-18-6-2-7-19-48)49-20-8-3-9-21-49/h2-24,26-36,40-42,51H,25,37-39H2,1H3.
What are the key properties of 4-[6-[4-(N-cyclohexa-2,4-dien-1-ylanilino)-1-methylcyclohex-3-en-1-yl]-9-naphthalen-2-ylcarbazol-3-yl]-N,N-diphenylaniline?
4-[6-[4-(N-cyclohexa-2,4-dien-1-ylanilino)-1-methylcyclohex-3-en-1-yl]-9-naphthalen-2-ylcarbazol-3-yl]-N,N-diphenylaniline has a molecular weight of 800.06 g/mol, XLogP of 15.79, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(N-cyclohexa-2,4-dien-1-ylanilino)-1-methylcyclohex-3-en-1-yl]-9-naphthalen-2-ylcarbazol-3-yl]-N,N-diphenylaniline is sourced from PubChem (CID 166723467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).