5-[3-(5-cyclohexa-1,3-dien-1-yl-7-cyclohexa-1,5-dien-1-yl-3,4-dihydro-2H-azepin-2-yl)phenyl]-9-phenyl-2-(9-phenyl-5,6-dihydrocarbazol-2-yl)carbazole

C60H49N3 — CID 123327986

IUPAC5-[3-(5-cyclohexa-1,3-dien-1-yl-7-cyclohexa-1,5-dien-1-yl-3,4-dihydro-2H-azepin-2-yl)phenyl]-9-phenyl-2-(9-phenyl-5,6-dihydrocarbazol-2-yl)carbazole
SMILESC1=CCCC(C2=CC(C3=CCCC=C3)=NC(c3cccc(-c4cccc5c4c4ccc(-c6ccc7c8c(n(-c9ccccc9)c7c6)C=CCC8)cc4n5-c4ccccc4)c3)CC2)=C1
InChIInChI=1S/C60H49N3/c1-5-17-41(18-6-1)43-33-36-54(61-55(38-43)42-19-7-2-8-20-42)47-22-15-21-46(37-47)50-28-16-30-57-60(50)53-35-32-45(40-59(53)63(57)49-25-11-4-12-26-49)44-31-34-52-51-27-13-14-29-56(51)62(58(52)39-44)48-23-9-3-10-24-48/h1,3-5,7,9-12,14-17,19-26,28-32,34-35,37-40,54H,2,6,8,13,18,27,33,36H2
InChIKeyLSKLVBCDHKGYCG-UHFFFAOYSA-N
MW812.07 g/mol
LogP15.78
Rot. Bonds7

About 5-[3-(5-cyclohexa-1,3-dien-1-yl-7-cyclohexa-1,5-dien-1-yl-3,4-dihydro-2H-azepin-2-yl)phenyl]-9-phenyl-2-(9-phenyl-5,6-dihydrocarbazol-2-yl)carbazole

5-[3-(5-cyclohexa-1,3-dien-1-yl-7-cyclohexa-1,5-dien-1-yl-3,4-dihydro-2H-azepin-2-yl)phenyl]-9-phenyl-2-(9-phenyl-5,6-dihydrocarbazol-2-yl)carbazole (PubChem CID 123327986) has the molecular formula C60H49N3 and a molecular weight of 812.07 g/mol. Its IUPAC name is 5-[3-(5-cyclohexa-1,3-dien-1-yl-7-cyclohexa-1,5-dien-1-yl-3,4-dihydro-2H-azepin-2-yl)phenyl]-9-phenyl-2-(9-phenyl-5,6-dihydrocarbazol-2-yl)carbazole.

Molecular Properties

Compound Name5-[3-(5-cyclohexa-1,3-dien-1-yl-7-cyclohexa-1,5-dien-1-yl-3,4-dihydro-2H-azepin-2-yl)phenyl]-9-phenyl-2-(9-phenyl-5,6-dihydrocarbazol-2-yl)carbazole
PubChem CID123327986
Molecular FormulaC60H49N3
Molecular Weight812.07 g/mol
Exact Mass811.39
IUPAC Name5-[3-(5-cyclohexa-1,3-dien-1-yl-7-cyclohexa-1,5-dien-1-yl-3,4-dihydro-2H-azepin-2-yl)phenyl]-9-phenyl-2-(9-phenyl-5,6-dihydrocarbazol-2-yl)carbazole
SMILESC1=CCCC(C2=CC(C3=CCCC=C3)=NC(c3cccc(-c4cccc5c4c4ccc(-c6ccc7c8c(n(-c9ccccc9)c7c6)C=CCC8)cc4n5-c4ccccc4)c3)CC2)=C1
InChIInChI=1S/C60H49N3/c1-5-17-41(18-6-1)43-33-36-54(61-55(38-43)42-19-7-2-8-20-42)47-22-15-21-46(37-47)50-28-16-30-57-60(50)53-35-32-45(40-59(53)63(57)49-25-11-4-12-26-49)44-31-34-52-51-27-13-14-29-56(51)62(58(52)39-44)48-23-9-3-10-24-48/h1,3-5,7,9-12,14-17,19-26,28-32,34-35,37-40,54H,2,6,8,13,18,27,33,36H2
InChIKeyLSKLVBCDHKGYCG-UHFFFAOYSA-N
XLogP15.78
TPSA22.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.07
LogP ≤ 515.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-[3-(5-cyclohexa-1,3-dien-1-yl-7-cyclohexa-1,5-dien-1-yl-3,4-dihydro-2H-azepin-2-yl)phenyl]-9-phenyl-2-(9-phenyl-5,6-dihydrocarbazol-2-yl)carbazole with MolForge

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Related Compounds

2-[3-[5-[3-(5-cyclohexa-1,5-dien-1-yl-1H-1,2,4-triazol-3-yl)phenyl]-3,4-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole
CID 122591862
9-[4-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenyl-1,2-dihydropyrimidin-4-yl)phenyl]phenyl]-3,4-dihydrocarbazole
CID 70940328
9-(4-phenylphenyl)-3-[9-(3-phenylphenyl)-5,6-dihydrocarbazol-2-yl]carbazole
CID 123902449
4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[3-(9-phenyl-5,6-dihydrocarbazol-4-yl)phenyl]carbazole
CID 139456072
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-3-(9-phenylcarbazol-4-yl)aniline
CID 167195742
N-[4-(5-cyclohexa-1,3-dien-1-yl-7,9-diphenylcarbazol-2-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 145159851
9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]-3-(9-phenyl-5,6-dihydrocarbazol-2-yl)carbazole
CID 155203911
9-phenyl-2-(9-triphenylen-2-yl-5,6-dihydrocarbazol-3-yl)carbazole
CID 163694127
N-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]-3-phenyl-N-[3-(5-phenylbenzo[b]carbazol-1-yl)phenyl]aniline
CID 166659661
N-cyclohexa-1,3-dien-1-yl-N,9-diphenyl-5-(9-phenyl-7,8-dihydrocarbazol-2-yl)carbazol-3-amine
CID 144831039
5-(4-phenylphenyl)-11-[4-phenyl-6-(9-phenyl-5,6-dihydrocarbazol-2-yl)-1,3,5-triazin-2-yl]indolo[3,2-b]carbazole
CID 156558011
9-phenyl-N-(4-phenylcyclohexa-2,4-dien-1-yl)-5,6-dihydrocarbazol-2-amine
CID 166894516

Frequently Asked Questions

What is the IUPAC name of 5-[3-(5-cyclohexa-1,3-dien-1-yl-7-cyclohexa-1,5-dien-1-yl-3,4-dihydro-2H-azepin-2-yl)phenyl]-9-phenyl-2-(9-phenyl-5,6-dihydrocarbazol-2-yl)carbazole?
The IUPAC name of 5-[3-(5-cyclohexa-1,3-dien-1-yl-7-cyclohexa-1,5-dien-1-yl-3,4-dihydro-2H-azepin-2-yl)phenyl]-9-phenyl-2-(9-phenyl-5,6-dihydrocarbazol-2-yl)carbazole (CID 123327986) is 5-[3-(5-cyclohexa-1,3-dien-1-yl-7-cyclohexa-1,5-dien-1-yl-3,4-dihydro-2H-azepin-2-yl)phenyl]-9-phenyl-2-(9-phenyl-5,6-dihydrocarbazol-2-yl)carbazole.
What is the SMILES notation for 5-[3-(5-cyclohexa-1,3-dien-1-yl-7-cyclohexa-1,5-dien-1-yl-3,4-dihydro-2H-azepin-2-yl)phenyl]-9-phenyl-2-(9-phenyl-5,6-dihydrocarbazol-2-yl)carbazole?
The canonical SMILES for 5-[3-(5-cyclohexa-1,3-dien-1-yl-7-cyclohexa-1,5-dien-1-yl-3,4-dihydro-2H-azepin-2-yl)phenyl]-9-phenyl-2-(9-phenyl-5,6-dihydrocarbazol-2-yl)carbazole is C1=CCCC(C2=CC(C3=CCCC=C3)=NC(c3cccc(-c4cccc5c4c4ccc(-c6ccc7c8c(n(-c9ccccc9)c7c6)C=CCC8)cc4n5-c4ccccc4)c3)CC2)=C1.
What is the InChIKey of 5-[3-(5-cyclohexa-1,3-dien-1-yl-7-cyclohexa-1,5-dien-1-yl-3,4-dihydro-2H-azepin-2-yl)phenyl]-9-phenyl-2-(9-phenyl-5,6-dihydrocarbazol-2-yl)carbazole?
The InChIKey is LSKLVBCDHKGYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H49N3/c1-5-17-41(18-6-1)43-33-36-54(61-55(38-43)42-19-7-2-8-20-42)47-22-15-21-46(37-47)50-28-16-30-57-60(50)53-35-32-45(40-59(53)63(57)49-25-11-4-12-26-49)44-31-34-52-51-27-13-14-29-56(51)62(58(52)39-44)48-23-9-3-10-24-48/h1,3-5,7,9-12,14-17,19-26,28-32,34-35,37-40,54H,2,6,8,13,18,27,33,36H2.
What are the key properties of 5-[3-(5-cyclohexa-1,3-dien-1-yl-7-cyclohexa-1,5-dien-1-yl-3,4-dihydro-2H-azepin-2-yl)phenyl]-9-phenyl-2-(9-phenyl-5,6-dihydrocarbazol-2-yl)carbazole?
5-[3-(5-cyclohexa-1,3-dien-1-yl-7-cyclohexa-1,5-dien-1-yl-3,4-dihydro-2H-azepin-2-yl)phenyl]-9-phenyl-2-(9-phenyl-5,6-dihydrocarbazol-2-yl)carbazole has a molecular weight of 812.07 g/mol, XLogP of 15.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(5-cyclohexa-1,3-dien-1-yl-7-cyclohexa-1,5-dien-1-yl-3,4-dihydro-2H-azepin-2-yl)phenyl]-9-phenyl-2-(9-phenyl-5,6-dihydrocarbazol-2-yl)carbazole is sourced from PubChem (CID 123327986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).