3-[9-(2,3,4,4a,5,6-hexahydronaphthalen-1-yl)carbazol-3-yl]-9-(2-cyclohexa-1,3-dien-1-yl-4-phenyl-3,4-dihydropyridin-6-yl)carbazole

C51H43N3 — CID 146564371

IUPAC3-[9-(2,3,4,4a,5,6-hexahydronaphthalen-1-yl)carbazol-3-yl]-9-(2-cyclohexa-1,3-dien-1-yl-4-phenyl-3,4-dihydropyridin-6-yl)carbazole
SMILESC1=CCCC(C2=NC(n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6C5=C6C=CCCC6CCC5)ccc43)=CC(c3ccccc3)C2)=C1
InChIInChI=1S/C51H43N3/c1-3-14-34(15-4-1)39-32-45(36-17-5-2-6-18-36)52-51(33-39)54-48-24-12-10-22-42(48)44-31-38(27-29-50(44)54)37-26-28-49-43(30-37)41-21-9-11-23-47(41)53(49)46-25-13-19-35-16-7-8-20-40(35)46/h1-5,8-12,14-15,17,20-24,26-31,33,35,39H,6-7,13,16,18-19,25,32H2
InChIKeyKBWTWSMIOWGJFE-UHFFFAOYSA-N
MW697.93 g/mol
LogP13.63
Rot. Bonds5

About 3-[9-(2,3,4,4a,5,6-hexahydronaphthalen-1-yl)carbazol-3-yl]-9-(2-cyclohexa-1,3-dien-1-yl-4-phenyl-3,4-dihydropyridin-6-yl)carbazole

3-[9-(2,3,4,4a,5,6-hexahydronaphthalen-1-yl)carbazol-3-yl]-9-(2-cyclohexa-1,3-dien-1-yl-4-phenyl-3,4-dihydropyridin-6-yl)carbazole (PubChem CID 146564371) has the molecular formula C51H43N3 and a molecular weight of 697.93 g/mol. Its IUPAC name is 3-[9-(2,3,4,4a,5,6-hexahydronaphthalen-1-yl)carbazol-3-yl]-9-(2-cyclohexa-1,3-dien-1-yl-4-phenyl-3,4-dihydropyridin-6-yl)carbazole.

Molecular Properties

Compound Name3-[9-(2,3,4,4a,5,6-hexahydronaphthalen-1-yl)carbazol-3-yl]-9-(2-cyclohexa-1,3-dien-1-yl-4-phenyl-3,4-dihydropyridin-6-yl)carbazole
PubChem CID146564371
Molecular FormulaC51H43N3
Molecular Weight697.93 g/mol
Exact Mass697.35
IUPAC Name3-[9-(2,3,4,4a,5,6-hexahydronaphthalen-1-yl)carbazol-3-yl]-9-(2-cyclohexa-1,3-dien-1-yl-4-phenyl-3,4-dihydropyridin-6-yl)carbazole
SMILESC1=CCCC(C2=NC(n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6C5=C6C=CCCC6CCC5)ccc43)=CC(c3ccccc3)C2)=C1
InChIInChI=1S/C51H43N3/c1-3-14-34(15-4-1)39-32-45(36-17-5-2-6-18-36)52-51(33-39)54-48-24-12-10-22-42(48)44-31-38(27-29-50(44)54)37-26-28-49-43(30-37)41-21-9-11-23-47(41)53(49)46-25-13-19-35-16-7-8-20-40(35)46/h1-5,8-12,14-15,17,20-24,26-31,33,35,39H,6-7,13,16,18-19,25,32H2
InChIKeyKBWTWSMIOWGJFE-UHFFFAOYSA-N
XLogP13.63
TPSA22.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.93
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[9-(2,3,4,4a,5,6-hexahydronaphthalen-1-yl)carbazol-3-yl]-9-(2-cyclohexa-1,3-dien-1-yl-4-phenyl-3,4-dihydropyridin-6-yl)carbazole with MolForge

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Related Compounds

9-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-(4-cyclohexylcyclohexa-1,3-dien-1-yl)carbazole
CID 129022093
4-cyclohexa-1,3-dien-1-yl-N-(4-phenylphenyl)-N-[4-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]phenyl]aniline
CID 154935369
3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-[4-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]carbazole
CID 145077522
12-[4-(2-cyclohexa-1,3-dien-1-yl-6-naphthalen-2-yl-3,4-dihydropyridin-4-yl)naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 146360526
3-[9-[4-[5-(4-cyclohexa-1,3-dien-1-yl-3-phenylphenyl)cyclohexa-2,4-dien-1-yl]-6-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole
CID 134236515
3-cyclohexa-1,3-dien-1-yl-6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylcarbazol-3-yl]-9-phenylcarbazole
CID 134447534
9-cyclohexa-1,3-dien-1-yl-3-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)cyclohexen-1-yl]carbazole
CID 138625874
3-carbazol-9-yl-9-[3-(3-cyclohexa-1,3-dien-1-yl-4-phenylphenyl)-4-phenylphenyl]carbazole
CID 168762802
N-[4-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)phenyl]-4-phenylaniline
CID 153115110
9-[3-(7-cyclohexa-1,3-dien-1-yl-6-ethyl-4-phenyl-2,3,4,5-tetrahydro-1H-1,3-diazepin-2-yl)phenyl]-3-dibenzofuran-4-ylcarbazole
CID 163642782
3-[9-(9-cyclohexa-1,3-dien-1-ylcarbazol-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 142364492
2-[9-(4-cyclohexa-1,3-dien-1-yl-6-phenylpiperidin-2-yl)carbazol-3-yl]-9-(4-cyclohex-3-en-1-ylcyclohexen-1-yl)carbazole
CID 146563996

Frequently Asked Questions

What is the IUPAC name of 3-[9-(2,3,4,4a,5,6-hexahydronaphthalen-1-yl)carbazol-3-yl]-9-(2-cyclohexa-1,3-dien-1-yl-4-phenyl-3,4-dihydropyridin-6-yl)carbazole?
The IUPAC name of 3-[9-(2,3,4,4a,5,6-hexahydronaphthalen-1-yl)carbazol-3-yl]-9-(2-cyclohexa-1,3-dien-1-yl-4-phenyl-3,4-dihydropyridin-6-yl)carbazole (CID 146564371) is 3-[9-(2,3,4,4a,5,6-hexahydronaphthalen-1-yl)carbazol-3-yl]-9-(2-cyclohexa-1,3-dien-1-yl-4-phenyl-3,4-dihydropyridin-6-yl)carbazole.
What is the SMILES notation for 3-[9-(2,3,4,4a,5,6-hexahydronaphthalen-1-yl)carbazol-3-yl]-9-(2-cyclohexa-1,3-dien-1-yl-4-phenyl-3,4-dihydropyridin-6-yl)carbazole?
The canonical SMILES for 3-[9-(2,3,4,4a,5,6-hexahydronaphthalen-1-yl)carbazol-3-yl]-9-(2-cyclohexa-1,3-dien-1-yl-4-phenyl-3,4-dihydropyridin-6-yl)carbazole is C1=CCCC(C2=NC(n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6C5=C6C=CCCC6CCC5)ccc43)=CC(c3ccccc3)C2)=C1.
What is the InChIKey of 3-[9-(2,3,4,4a,5,6-hexahydronaphthalen-1-yl)carbazol-3-yl]-9-(2-cyclohexa-1,3-dien-1-yl-4-phenyl-3,4-dihydropyridin-6-yl)carbazole?
The InChIKey is KBWTWSMIOWGJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H43N3/c1-3-14-34(15-4-1)39-32-45(36-17-5-2-6-18-36)52-51(33-39)54-48-24-12-10-22-42(48)44-31-38(27-29-50(44)54)37-26-28-49-43(30-37)41-21-9-11-23-47(41)53(49)46-25-13-19-35-16-7-8-20-40(35)46/h1-5,8-12,14-15,17,20-24,26-31,33,35,39H,6-7,13,16,18-19,25,32H2.
What are the key properties of 3-[9-(2,3,4,4a,5,6-hexahydronaphthalen-1-yl)carbazol-3-yl]-9-(2-cyclohexa-1,3-dien-1-yl-4-phenyl-3,4-dihydropyridin-6-yl)carbazole?
3-[9-(2,3,4,4a,5,6-hexahydronaphthalen-1-yl)carbazol-3-yl]-9-(2-cyclohexa-1,3-dien-1-yl-4-phenyl-3,4-dihydropyridin-6-yl)carbazole has a molecular weight of 697.93 g/mol, XLogP of 13.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(2,3,4,4a,5,6-hexahydronaphthalen-1-yl)carbazol-3-yl]-9-(2-cyclohexa-1,3-dien-1-yl-4-phenyl-3,4-dihydropyridin-6-yl)carbazole is sourced from PubChem (CID 146564371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).