3-[9-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-7,8-dihydrocarbazol-3-yl]-9-(9,9-dimethyl-4a,9a-dihydrofluoren-1-yl)-2,3-dihydrocarbazole

C51H46N2 — CID 169037156

IUPAC3-[9-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-7,8-dihydrocarbazol-3-yl]-9-(9,9-dimethyl-4a,9a-dihydrofluoren-1-yl)-2,3-dihydrocarbazole
SMILESCC1(C)c2ccccc2C2C=CC=C(n3c4c(c5ccccc53)=CC(c3ccc5c(c3)c3c(n5C5=CC=C(C6=CC=CCC6)CC5)CCC=C3)CC=4)C21
InChIInChI=1S/C51H46N2/c1-51(2)44-19-9-6-15-38(44)41-18-12-22-49(50(41)51)53-46-21-11-8-17-40(46)43-32-36(26-30-48(43)53)35-25-29-47-42(31-35)39-16-7-10-20-45(39)52(47)37-27-23-34(24-28-37)33-13-4-3-5-14-33/h3-4,6-9,11-13,15-19,21-23,25,27,29-32,36,41,50H,5,10,14,20,24,26,28H2,1-2H3
InChIKeyIVONMKXJSIBDDX-UHFFFAOYSA-N
MW686.94 g/mol
LogP11.24
Rot. Bonds4

About 3-[9-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-7,8-dihydrocarbazol-3-yl]-9-(9,9-dimethyl-4a,9a-dihydrofluoren-1-yl)-2,3-dihydrocarbazole

3-[9-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-7,8-dihydrocarbazol-3-yl]-9-(9,9-dimethyl-4a,9a-dihydrofluoren-1-yl)-2,3-dihydrocarbazole (PubChem CID 169037156) has the molecular formula C51H46N2 and a molecular weight of 686.94 g/mol. Its IUPAC name is 3-[9-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-7,8-dihydrocarbazol-3-yl]-9-(9,9-dimethyl-4a,9a-dihydrofluoren-1-yl)-2,3-dihydrocarbazole.

Molecular Properties

Compound Name3-[9-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-7,8-dihydrocarbazol-3-yl]-9-(9,9-dimethyl-4a,9a-dihydrofluoren-1-yl)-2,3-dihydrocarbazole
PubChem CID169037156
Molecular FormulaC51H46N2
Molecular Weight686.94 g/mol
Exact Mass686.37
IUPAC Name3-[9-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-7,8-dihydrocarbazol-3-yl]-9-(9,9-dimethyl-4a,9a-dihydrofluoren-1-yl)-2,3-dihydrocarbazole
SMILESCC1(C)c2ccccc2C2C=CC=C(n3c4c(c5ccccc53)=CC(c3ccc5c(c3)c3c(n5C5=CC=C(C6=CC=CCC6)CC5)CCC=C3)CC=4)C21
InChIInChI=1S/C51H46N2/c1-51(2)44-19-9-6-15-38(44)41-18-12-22-49(50(41)51)53-46-21-11-8-17-40(46)43-32-36(26-30-48(43)53)35-25-29-47-42(31-35)39-16-7-10-20-45(39)52(47)37-27-23-34(24-28-37)33-13-4-3-5-14-33/h3-4,6-9,11-13,15-19,21-23,25,27,29-32,36,41,50H,5,10,14,20,24,26,28H2,1-2H3
InChIKeyIVONMKXJSIBDDX-UHFFFAOYSA-N
XLogP11.24
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.94
LogP ≤ 511.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[9-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-7,8-dihydrocarbazol-3-yl]-9-(9,9-dimethyl-4a,9a-dihydrofluoren-1-yl)-2,3-dihydrocarbazole with MolForge

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Related Compounds

11-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]phenyl]-12,12-dimethyl-4b,11b-dihydroindeno[2,1-a]carbazole
CID 87287282
3-[4-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-2,3-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole
CID 144573357
6-[9-[(2R,6R)-2-cyclohexa-1,3-dien-1-yl-6-methylcyclohex-3-en-1-yl]-2,3,7,8-tetrahydrocarbazol-3-yl]-9-[(2S)-2,3-dihydronaphthalen-2-yl]-1,2-dihydrocarbazole
CID 174103942
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
9-cyclohexa-2,4-dien-1-yl-3-(2,3,7,8,9,10-hexahydrotriphenylen-2-yl)carbazole
CID 134390909
9-(9,9-dimethylfluoren-2-yl)-3-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazole
CID 146564352
9-[(6S)-2-cyclohexa-1,3-dien-1-yl-6-phenylcyclohexa-1,3-dien-1-yl]-6-[9-[(1S)-1,2-dihydronaphthalen-1-yl]-1,2,3,7,8,9a-hexahydrocarbazol-3-yl]-1,2-dihydrocarbazole
CID 169037182
3,9-diphenyl-6-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazole
CID 144650120
9-phenyl-6-[4-(10-phenylanthracen-9-yl)cyclohexa-1,3-dien-1-yl]-1,2-dihydrocarbazole
CID 88932452
9-(2,4-diphenyl-2,3-dihydropyridin-6-yl)-3-[9-[5-[2-[3-[2-phenyl-4-[3-[9-(4-phenylcyclohexa-1,3-dien-1-yl)-1,2,7,8-tetrahydrocarbazol-2-yl]carbazol-9-yl]-1,2,3,6-tetrahydropyridin-6-yl]phenyl]cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-dien-1-yl]-4b,8a-dihydrocarbazol-2-yl]carbazole
CID 138613957
9-cyclohexa-1,3-dien-1-yl-3-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)cyclohexen-1-yl]carbazole
CID 138625874
4-cyclohexa-1,3-dien-1-yl-N-[4-(9-dibenzothiophen-4-yl-7,8-dihydrocarbazol-3-yl)cyclohexa-2,4-dien-1-yl]-N-(4-phenylphenyl)aniline
CID 163576681

Frequently Asked Questions

What is the IUPAC name of 3-[9-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-7,8-dihydrocarbazol-3-yl]-9-(9,9-dimethyl-4a,9a-dihydrofluoren-1-yl)-2,3-dihydrocarbazole?
The IUPAC name of 3-[9-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-7,8-dihydrocarbazol-3-yl]-9-(9,9-dimethyl-4a,9a-dihydrofluoren-1-yl)-2,3-dihydrocarbazole (CID 169037156) is 3-[9-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-7,8-dihydrocarbazol-3-yl]-9-(9,9-dimethyl-4a,9a-dihydrofluoren-1-yl)-2,3-dihydrocarbazole.
What is the SMILES notation for 3-[9-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-7,8-dihydrocarbazol-3-yl]-9-(9,9-dimethyl-4a,9a-dihydrofluoren-1-yl)-2,3-dihydrocarbazole?
The canonical SMILES for 3-[9-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-7,8-dihydrocarbazol-3-yl]-9-(9,9-dimethyl-4a,9a-dihydrofluoren-1-yl)-2,3-dihydrocarbazole is CC1(C)c2ccccc2C2C=CC=C(n3c4c(c5ccccc53)=CC(c3ccc5c(c3)c3c(n5C5=CC=C(C6=CC=CCC6)CC5)CCC=C3)CC=4)C21.
What is the InChIKey of 3-[9-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-7,8-dihydrocarbazol-3-yl]-9-(9,9-dimethyl-4a,9a-dihydrofluoren-1-yl)-2,3-dihydrocarbazole?
The InChIKey is IVONMKXJSIBDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H46N2/c1-51(2)44-19-9-6-15-38(44)41-18-12-22-49(50(41)51)53-46-21-11-8-17-40(46)43-32-36(26-30-48(43)53)35-25-29-47-42(31-35)39-16-7-10-20-45(39)52(47)37-27-23-34(24-28-37)33-13-4-3-5-14-33/h3-4,6-9,11-13,15-19,21-23,25,27,29-32,36,41,50H,5,10,14,20,24,26,28H2,1-2H3.
What are the key properties of 3-[9-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-7,8-dihydrocarbazol-3-yl]-9-(9,9-dimethyl-4a,9a-dihydrofluoren-1-yl)-2,3-dihydrocarbazole?
3-[9-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-7,8-dihydrocarbazol-3-yl]-9-(9,9-dimethyl-4a,9a-dihydrofluoren-1-yl)-2,3-dihydrocarbazole has a molecular weight of 686.94 g/mol, XLogP of 11.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-7,8-dihydrocarbazol-3-yl]-9-(9,9-dimethyl-4a,9a-dihydrofluoren-1-yl)-2,3-dihydrocarbazole is sourced from PubChem (CID 169037156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).