9-cyclohexa-1,3-dien-1-yl-3-[9-(9,9-dimethyl-1,2,3,4,7,8-hexahydrofluoren-3-yl)-7,8-dihydrocarbazol-3-yl]carbazole

C45H42N2 — CID 169036980

IUPAC9-cyclohexa-1,3-dien-1-yl-3-[9-(9,9-dimethyl-1,2,3,4,7,8-hexahydrofluoren-3-yl)-7,8-dihydrocarbazol-3-yl]carbazole
SMILESCC1(C)C2=C(C=CCC2)C2=C1CCC(n1c3c(c4cc(-c5ccc6c(c5)c5ccccc5n6C5=CC=CCC5)ccc41)C=CCC3)C2
InChIInChI=1S/C45H42N2/c1-45(2)39-17-9-6-14-33(39)36-28-32(22-23-40(36)45)47-42-19-11-8-16-35(42)38-27-30(21-25-44(38)47)29-20-24-43-37(26-29)34-15-7-10-18-41(34)46(43)31-12-4-3-5-13-31/h3-4,6-8,10,12,14-16,18,20-21,24-27,32H,5,9,11,13,17,19,22-23,28H2,1-2H3
InChIKeyQPESZIWWCUEVCG-UHFFFAOYSA-N
MW610.85 g/mol
LogP12.27
Rot. Bonds3

About 9-cyclohexa-1,3-dien-1-yl-3-[9-(9,9-dimethyl-1,2,3,4,7,8-hexahydrofluoren-3-yl)-7,8-dihydrocarbazol-3-yl]carbazole

9-cyclohexa-1,3-dien-1-yl-3-[9-(9,9-dimethyl-1,2,3,4,7,8-hexahydrofluoren-3-yl)-7,8-dihydrocarbazol-3-yl]carbazole (PubChem CID 169036980) has the molecular formula C45H42N2 and a molecular weight of 610.85 g/mol. Its IUPAC name is 9-cyclohexa-1,3-dien-1-yl-3-[9-(9,9-dimethyl-1,2,3,4,7,8-hexahydrofluoren-3-yl)-7,8-dihydrocarbazol-3-yl]carbazole.

Molecular Properties

Compound Name9-cyclohexa-1,3-dien-1-yl-3-[9-(9,9-dimethyl-1,2,3,4,7,8-hexahydrofluoren-3-yl)-7,8-dihydrocarbazol-3-yl]carbazole
PubChem CID169036980
Molecular FormulaC45H42N2
Molecular Weight610.85 g/mol
Exact Mass610.33
IUPAC Name9-cyclohexa-1,3-dien-1-yl-3-[9-(9,9-dimethyl-1,2,3,4,7,8-hexahydrofluoren-3-yl)-7,8-dihydrocarbazol-3-yl]carbazole
SMILESCC1(C)C2=C(C=CCC2)C2=C1CCC(n1c3c(c4cc(-c5ccc6c(c5)c5ccccc5n6C5=CC=CCC5)ccc41)C=CCC3)C2
InChIInChI=1S/C45H42N2/c1-45(2)39-17-9-6-14-33(39)36-28-32(22-23-40(36)45)47-42-19-11-8-16-35(42)38-27-30(21-25-44(38)47)29-20-24-43-37(26-29)34-15-7-10-18-41(34)46(43)31-12-4-3-5-13-31/h3-4,6-8,10,12,14-16,18,20-21,24-27,32H,5,9,11,13,17,19,22-23,28H2,1-2H3
InChIKeyQPESZIWWCUEVCG-UHFFFAOYSA-N
XLogP12.27
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.85
LogP ≤ 512.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9-cyclohexa-1,3-dien-1-yl-3-[9-(9,9-dimethyl-1,2,3,4,7,8-hexahydrofluoren-3-yl)-7,8-dihydrocarbazol-3-yl]carbazole with MolForge

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Related Compounds

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
N-[4-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)phenyl]-4-phenylaniline
CID 153115110
3-[9-(9-cyclohexa-1,3-dien-1-ylcarbazol-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 142364492
CID 134171795
CID 134171795
3-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-9-dibenzothiophen-1-yl-6-phenylcarbazole
CID 169036908
9-(9,9-dimethylfluoren-2-yl)-3-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazole
CID 146564352
9-cyclohexa-1,3-dien-1-yl-1-[9-(4-phenylphenyl)-7,8-dihydrocarbazol-1-yl]carbazole
CID 169037269
3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-7,8-dihydrocarbazol-3-yl]-9-phenylcarbazole
CID 67950571
(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)boronic acid
CID 153238097
3-[4-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-2,3-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole
CID 144573357
9-cyclohexa-1,3-dien-1-yl-3-(6-methyldibenzothiophen-3-yl)carbazole
CID 142364398
3,9-diphenyl-6-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazole
CID 144650120

Frequently Asked Questions

What is the IUPAC name of 9-cyclohexa-1,3-dien-1-yl-3-[9-(9,9-dimethyl-1,2,3,4,7,8-hexahydrofluoren-3-yl)-7,8-dihydrocarbazol-3-yl]carbazole?
The IUPAC name of 9-cyclohexa-1,3-dien-1-yl-3-[9-(9,9-dimethyl-1,2,3,4,7,8-hexahydrofluoren-3-yl)-7,8-dihydrocarbazol-3-yl]carbazole (CID 169036980) is 9-cyclohexa-1,3-dien-1-yl-3-[9-(9,9-dimethyl-1,2,3,4,7,8-hexahydrofluoren-3-yl)-7,8-dihydrocarbazol-3-yl]carbazole.
What is the SMILES notation for 9-cyclohexa-1,3-dien-1-yl-3-[9-(9,9-dimethyl-1,2,3,4,7,8-hexahydrofluoren-3-yl)-7,8-dihydrocarbazol-3-yl]carbazole?
The canonical SMILES for 9-cyclohexa-1,3-dien-1-yl-3-[9-(9,9-dimethyl-1,2,3,4,7,8-hexahydrofluoren-3-yl)-7,8-dihydrocarbazol-3-yl]carbazole is CC1(C)C2=C(C=CCC2)C2=C1CCC(n1c3c(c4cc(-c5ccc6c(c5)c5ccccc5n6C5=CC=CCC5)ccc41)C=CCC3)C2.
What is the InChIKey of 9-cyclohexa-1,3-dien-1-yl-3-[9-(9,9-dimethyl-1,2,3,4,7,8-hexahydrofluoren-3-yl)-7,8-dihydrocarbazol-3-yl]carbazole?
The InChIKey is QPESZIWWCUEVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42N2/c1-45(2)39-17-9-6-14-33(39)36-28-32(22-23-40(36)45)47-42-19-11-8-16-35(42)38-27-30(21-25-44(38)47)29-20-24-43-37(26-29)34-15-7-10-18-41(34)46(43)31-12-4-3-5-13-31/h3-4,6-8,10,12,14-16,18,20-21,24-27,32H,5,9,11,13,17,19,22-23,28H2,1-2H3.
What are the key properties of 9-cyclohexa-1,3-dien-1-yl-3-[9-(9,9-dimethyl-1,2,3,4,7,8-hexahydrofluoren-3-yl)-7,8-dihydrocarbazol-3-yl]carbazole?
9-cyclohexa-1,3-dien-1-yl-3-[9-(9,9-dimethyl-1,2,3,4,7,8-hexahydrofluoren-3-yl)-7,8-dihydrocarbazol-3-yl]carbazole has a molecular weight of 610.85 g/mol, XLogP of 12.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexa-1,3-dien-1-yl-3-[9-(9,9-dimethyl-1,2,3,4,7,8-hexahydrofluoren-3-yl)-7,8-dihydrocarbazol-3-yl]carbazole is sourced from PubChem (CID 169036980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).