3-[5-[9,9-dimethyl-7-[5-(9-pyridin-2-ylcarbazol-3-yl)thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]-9-pyridin-2-ylcarbazole

C57H38N4S2 — CID 59236038

IUPAC3-[5-[9,9-dimethyl-7-[5-(9-pyridin-2-ylcarbazol-3-yl)thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]-9-pyridin-2-ylcarbazole
SMILESCC1(C)c2cc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccn4)s3)ccc2-c2ccc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccn4)s3)cc21
InChIInChI=1S/C57H38N4S2/c1-57(2)45-33-37(53-27-25-51(62-53)35-19-23-49-43(31-35)41-11-3-5-13-47(41)60(49)55-15-7-9-29-58-55)17-21-39(45)40-22-18-38(34-46(40)57)54-28-26-52(63-54)36-20-24-50-44(32-36)42-12-4-6-14-48(42)61(50)56-16-8-10-30-59-56/h3-34H,1-2H3
InChIKeyLAJHMPLDTZKUHS-UHFFFAOYSA-N
MW843.09 g/mol
LogP15.77
Rot. Bonds6

About 3-[5-[9,9-dimethyl-7-[5-(9-pyridin-2-ylcarbazol-3-yl)thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]-9-pyridin-2-ylcarbazole

3-[5-[9,9-dimethyl-7-[5-(9-pyridin-2-ylcarbazol-3-yl)thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]-9-pyridin-2-ylcarbazole (PubChem CID 59236038) has the molecular formula C57H38N4S2 and a molecular weight of 843.09 g/mol. Its IUPAC name is 3-[5-[9,9-dimethyl-7-[5-(9-pyridin-2-ylcarbazol-3-yl)thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]-9-pyridin-2-ylcarbazole.

Molecular Properties

Compound Name3-[5-[9,9-dimethyl-7-[5-(9-pyridin-2-ylcarbazol-3-yl)thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]-9-pyridin-2-ylcarbazole
PubChem CID59236038
Molecular FormulaC57H38N4S2
Molecular Weight843.09 g/mol
Exact Mass842.25
IUPAC Name3-[5-[9,9-dimethyl-7-[5-(9-pyridin-2-ylcarbazol-3-yl)thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]-9-pyridin-2-ylcarbazole
SMILESCC1(C)c2cc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccn4)s3)ccc2-c2ccc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccn4)s3)cc21
InChIInChI=1S/C57H38N4S2/c1-57(2)45-33-37(53-27-25-51(62-53)35-19-23-49-43(31-35)41-11-3-5-13-47(41)60(49)55-15-7-9-29-58-55)17-21-39(45)40-22-18-38(34-46(40)57)54-28-26-52(63-54)36-20-24-50-44(32-36)42-12-4-6-14-48(42)61(50)56-16-8-10-30-59-56/h3-34H,1-2H3
InChIKeyLAJHMPLDTZKUHS-UHFFFAOYSA-N
XLogP15.77
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.09
LogP ≤ 515.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[5-[9,9-dimethyl-7-[5-(9-pyridin-2-ylcarbazol-3-yl)thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]-9-pyridin-2-ylcarbazole with MolForge

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Related Compounds

6-N-dibenzothiophen-4-yl-1-N-(9,9-dimethylfluoren-4-yl)-6-N-(2-fluorophenyl)-1-N-pyridin-2-ylpyrene-1,6-diamine
CID 89798906
N-[4-[9-(3-fluoro-2-pyridinyl)carbazol-3-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 90195053
N-[4-[5-(3-fluoro-2-pyridinyl)-12-phenylindolo[3,2-c]carbazol-2-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 90195086
2-[9-(9,9-diphenylfluoren-2-yl)carbazol-3-yl]-N-(4-fluorophenyl)-N-(5-phenylthiophen-2-yl)pyrimidin-5-amine
CID 117976486
6-[3,6-Bis(2,3,4,5,6-pentafluorophenyl)carbazol-9-yl]-1-[3-(2,3,4,5,6-pentafluorophenyl)-6-(2,3,5,6-tetrafluoro-4-methylphenyl)carbazol-9-yl]-[1]benzothiolo[2,3-c]pyridine
CID 129302953
8-(7,7-Dimethylindeno[1,2-a]carbazol-12-yl)-2-(4-fluorophenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 139422370
12-[5-([1]Benzothiolo[3,2-a]carbazol-12-yl)-4-[3-methyl-5-(trifluoromethyl)phenyl]pyridin-2-yl]-[1]benzothiolo[3,2-a]carbazole
CID 146393960
5-[4-[4-(4-Fluorophenyl)phenyl]-2-pyridinyl]-[1]benzothiolo[3,2-c]carbazole
CID 163665937
6-[3-[4-[3-(9,9-Dimethylfluoren-2-yl)carbazol-9-yl]phenyl]phenyl]-9-(3-fluorophenyl)pyrido[2,3-b]indole
CID 163669342
N-[4-(4-fluorophenyl)phenyl]-3-(9-methylfluoren-9-yl)-N-[4-[9-[7-[4-[4-[N-[4-(9-methylfluoren-9-yl)phenyl]-4-(9-pyridin-2-ylcarbazol-3-yl)anilino]phenyl]phenyl]naphthalen-2-yl]carbazol-3-yl]phenyl]aniline
CID 163714578
N-(4-dibenzothiophen-4-ylphenyl)-N-[4-[3-(2-fluorocarbazol-9-yl)phenyl]phenyl]-5-phenylpyridin-2-amine
CID 169073737
9-butyl-7-[5-[4-[5-[9-butyl-7-(N-phenylanilino)carbazol-2-yl]thiophen-2-yl]-1,3,5-triazin-2-yl]thiophen-2-yl]-N,N-diphenylcarbazol-2-amine
CID 177426353

Frequently Asked Questions

What is the IUPAC name of 3-[5-[9,9-dimethyl-7-[5-(9-pyridin-2-ylcarbazol-3-yl)thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]-9-pyridin-2-ylcarbazole?
The IUPAC name of 3-[5-[9,9-dimethyl-7-[5-(9-pyridin-2-ylcarbazol-3-yl)thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]-9-pyridin-2-ylcarbazole (CID 59236038) is 3-[5-[9,9-dimethyl-7-[5-(9-pyridin-2-ylcarbazol-3-yl)thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]-9-pyridin-2-ylcarbazole.
What is the SMILES notation for 3-[5-[9,9-dimethyl-7-[5-(9-pyridin-2-ylcarbazol-3-yl)thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]-9-pyridin-2-ylcarbazole?
The canonical SMILES for 3-[5-[9,9-dimethyl-7-[5-(9-pyridin-2-ylcarbazol-3-yl)thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]-9-pyridin-2-ylcarbazole is CC1(C)c2cc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccn4)s3)ccc2-c2ccc(-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccn4)s3)cc21.
What is the InChIKey of 3-[5-[9,9-dimethyl-7-[5-(9-pyridin-2-ylcarbazol-3-yl)thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]-9-pyridin-2-ylcarbazole?
The InChIKey is LAJHMPLDTZKUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38N4S2/c1-57(2)45-33-37(53-27-25-51(62-53)35-19-23-49-43(31-35)41-11-3-5-13-47(41)60(49)55-15-7-9-29-58-55)17-21-39(45)40-22-18-38(34-46(40)57)54-28-26-52(63-54)36-20-24-50-44(32-36)42-12-4-6-14-48(42)61(50)56-16-8-10-30-59-56/h3-34H,1-2H3.
What are the key properties of 3-[5-[9,9-dimethyl-7-[5-(9-pyridin-2-ylcarbazol-3-yl)thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]-9-pyridin-2-ylcarbazole?
3-[5-[9,9-dimethyl-7-[5-(9-pyridin-2-ylcarbazol-3-yl)thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]-9-pyridin-2-ylcarbazole has a molecular weight of 843.09 g/mol, XLogP of 15.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[9,9-dimethyl-7-[5-(9-pyridin-2-ylcarbazol-3-yl)thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]-9-pyridin-2-ylcarbazole is sourced from PubChem (CID 59236038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).