9-[5-(3-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethylfluoren-2-yl]-3-cyclohexa-1,5-dien-1-yl-6-phenylcarbazole

C57H44N2 — CID 166895471

IUPAC9-[5-(3-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethylfluoren-2-yl]-3-cyclohexa-1,5-dien-1-yl-6-phenylcarbazole
SMILESCC1(C)c2cc(-n3c4ccc(C5=CCCC=C5)cc4c4cc(-c5ccccc5)ccc43)ccc2-c2c(C3=CC(n4c5ccccc5c5ccccc54)=CCC3)cccc21
InChIInChI=1S/C57H44N2/c1-57(2)50-24-14-23-44(41-19-13-20-42(33-41)58-52-25-11-9-21-45(52)46-22-10-12-26-53(46)58)56(50)47-30-29-43(36-51(47)57)59-54-31-27-39(37-15-5-3-6-16-37)34-48(54)49-35-40(28-32-55(49)59)38-17-7-4-8-18-38/h3,5-7,9-12,14-18,20-36H,4,8,13,19H2,1-2H3
InChIKeyVSQISVKPUZABCE-UHFFFAOYSA-N
MW756.99 g/mol
LogP15.32
Rot. Bonds5

About 9-[5-(3-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethylfluoren-2-yl]-3-cyclohexa-1,5-dien-1-yl-6-phenylcarbazole

9-[5-(3-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethylfluoren-2-yl]-3-cyclohexa-1,5-dien-1-yl-6-phenylcarbazole (PubChem CID 166895471) has the molecular formula C57H44N2 and a molecular weight of 756.99 g/mol. Its IUPAC name is 9-[5-(3-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethylfluoren-2-yl]-3-cyclohexa-1,5-dien-1-yl-6-phenylcarbazole.

Molecular Properties

Compound Name9-[5-(3-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethylfluoren-2-yl]-3-cyclohexa-1,5-dien-1-yl-6-phenylcarbazole
PubChem CID166895471
Molecular FormulaC57H44N2
Molecular Weight756.99 g/mol
Exact Mass756.35
IUPAC Name9-[5-(3-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethylfluoren-2-yl]-3-cyclohexa-1,5-dien-1-yl-6-phenylcarbazole
SMILESCC1(C)c2cc(-n3c4ccc(C5=CCCC=C5)cc4c4cc(-c5ccccc5)ccc43)ccc2-c2c(C3=CC(n4c5ccccc5c5ccccc54)=CCC3)cccc21
InChIInChI=1S/C57H44N2/c1-57(2)50-24-14-23-44(41-19-13-20-42(33-41)58-52-25-11-9-21-45(52)46-22-10-12-26-53(46)58)56(50)47-30-29-43(36-51(47)57)59-54-31-27-39(37-15-5-3-6-16-37)34-48(54)49-35-40(28-32-55(49)59)38-17-7-4-8-18-38/h3,5-7,9-12,14-18,20-36H,4,8,13,19H2,1-2H3
InChIKeyVSQISVKPUZABCE-UHFFFAOYSA-N
XLogP15.32
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.99
LogP ≤ 515.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

9-(4-cyclohexa-1,5-dien-1-ylphenyl)-3-phenylcarbazole
CID 130456805
3-[9-[9,9-dimethyl-5-(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-yl]carbazol-3-yl]-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 177077225
3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-phenylcarbazole;3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-(3-phenylphenyl)carbazole;3-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 163801693
6-cyclohexa-1,5-dien-1-yl-7,7-dimethyl-3-phenyl-12-[9-(9-phenylcarbazol-3-yl)dibenzofuran-2-yl]indeno[1,2-a]carbazole
CID 167082258
3-(9-cyclohexa-1,5-dien-1-ylcarbazol-3-yl)-6-(9-phenylcarbazol-3-yl)-9-(4-phenylphenyl)carbazole
CID 123699580
3,6-bis[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
CID 59306698
2-(6-cyclohexa-1,5-dien-1-yl-1,3-diphenylcarbazol-9-yl)-9,9-dimethyl-7-phenyl-10-(4-phenylphenyl)acridine
CID 145110266
9-(9,9-dimethylfluoren-2-yl)-3-(9-phenyl-7,8-dihydrocarbazol-3-yl)carbazole
CID 146564352
3-[4-[9-(9,9-dimethylfluoren-2-yl)carbazol-3-yl]phenyl]-9-(6-phenylnaphthalen-2-yl)carbazole;3-[4-[9-(6-phenylnaphthalen-2-yl)carbazol-3-yl]phenyl]-9-(3-phenylphenyl)carbazole
CID 160879378
2-cyclohexa-1,5-dien-1-yl-4-(9-phenylcarbazol-3-yl)aniline
CID 90069586
7,7-dimethyl-2-[9-(3-phenylcyclohexa-1,3-dien-1-yl)carbazol-3-yl]-5-(4-phenylphenyl)indeno[2,1-b]carbazole
CID 145080128
3-[5-[3-[2-(9,9-dimethylfluoren-2-yl)-2-phenylethyl]phenyl]cyclohexa-1,5-dien-1-yl]-9-(4-phenylphenyl)carbazole
CID 146569116

Frequently Asked Questions

What is the IUPAC name of 9-[5-(3-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethylfluoren-2-yl]-3-cyclohexa-1,5-dien-1-yl-6-phenylcarbazole?
The IUPAC name of 9-[5-(3-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethylfluoren-2-yl]-3-cyclohexa-1,5-dien-1-yl-6-phenylcarbazole (CID 166895471) is 9-[5-(3-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethylfluoren-2-yl]-3-cyclohexa-1,5-dien-1-yl-6-phenylcarbazole.
What is the SMILES notation for 9-[5-(3-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethylfluoren-2-yl]-3-cyclohexa-1,5-dien-1-yl-6-phenylcarbazole?
The canonical SMILES for 9-[5-(3-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethylfluoren-2-yl]-3-cyclohexa-1,5-dien-1-yl-6-phenylcarbazole is CC1(C)c2cc(-n3c4ccc(C5=CCCC=C5)cc4c4cc(-c5ccccc5)ccc43)ccc2-c2c(C3=CC(n4c5ccccc5c5ccccc54)=CCC3)cccc21.
What is the InChIKey of 9-[5-(3-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethylfluoren-2-yl]-3-cyclohexa-1,5-dien-1-yl-6-phenylcarbazole?
The InChIKey is VSQISVKPUZABCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H44N2/c1-57(2)50-24-14-23-44(41-19-13-20-42(33-41)58-52-25-11-9-21-45(52)46-22-10-12-26-53(46)58)56(50)47-30-29-43(36-51(47)57)59-54-31-27-39(37-15-5-3-6-16-37)34-48(54)49-35-40(28-32-55(49)59)38-17-7-4-8-18-38/h3,5-7,9-12,14-18,20-36H,4,8,13,19H2,1-2H3.
What are the key properties of 9-[5-(3-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethylfluoren-2-yl]-3-cyclohexa-1,5-dien-1-yl-6-phenylcarbazole?
9-[5-(3-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethylfluoren-2-yl]-3-cyclohexa-1,5-dien-1-yl-6-phenylcarbazole has a molecular weight of 756.99 g/mol, XLogP of 15.32, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-(3-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethylfluoren-2-yl]-3-cyclohexa-1,5-dien-1-yl-6-phenylcarbazole is sourced from PubChem (CID 166895471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).