9-[4-[4-(3,6-dithiophen-2-ylcarbazol-9-yl)phenyl]phenyl]-3,6-dithiophen-2-ylcarbazole

C52H32N2S4 — CID 133065014

IUPAC9-[4-[4-(3,6-dithiophen-2-ylcarbazol-9-yl)phenyl]phenyl]-3,6-dithiophen-2-ylcarbazole
SMILESc1csc(-c2ccc3c(c2)c2cc(-c4cccs4)ccc2n3-c2ccc(-c3ccc(-n4c5ccc(-c6cccs6)cc5c5cc(-c6cccs6)ccc54)cc3)cc2)c1
InChIInChI=1S/C52H32N2S4/c1-5-49(55-25-1)35-13-21-45-41(29-35)42-30-36(50-6-2-26-56-50)14-22-46(42)53(45)39-17-9-33(10-18-39)34-11-19-40(20-12-34)54-47-23-15-37(51-7-3-27-57-51)31-43(47)44-32-38(16-24-48(44)54)52-8-4-28-58-52/h1-32H
InChIKeyYXYKLHCDPOPYRV-UHFFFAOYSA-N
MW813.11 g/mol
LogP16.46
Rot. Bonds7

About 9-[4-[4-(3,6-dithiophen-2-ylcarbazol-9-yl)phenyl]phenyl]-3,6-dithiophen-2-ylcarbazole

9-[4-[4-(3,6-dithiophen-2-ylcarbazol-9-yl)phenyl]phenyl]-3,6-dithiophen-2-ylcarbazole (PubChem CID 133065014) has the molecular formula C52H32N2S4 and a molecular weight of 813.11 g/mol. Its IUPAC name is 9-[4-[4-(3,6-dithiophen-2-ylcarbazol-9-yl)phenyl]phenyl]-3,6-dithiophen-2-ylcarbazole.

Molecular Properties

Compound Name9-[4-[4-(3,6-dithiophen-2-ylcarbazol-9-yl)phenyl]phenyl]-3,6-dithiophen-2-ylcarbazole
PubChem CID133065014
Molecular FormulaC52H32N2S4
Molecular Weight813.11 g/mol
Exact Mass812.14
IUPAC Name9-[4-[4-(3,6-dithiophen-2-ylcarbazol-9-yl)phenyl]phenyl]-3,6-dithiophen-2-ylcarbazole
SMILESc1csc(-c2ccc3c(c2)c2cc(-c4cccs4)ccc2n3-c2ccc(-c3ccc(-n4c5ccc(-c6cccs6)cc5c5cc(-c6cccs6)ccc54)cc3)cc2)c1
InChIInChI=1S/C52H32N2S4/c1-5-49(55-25-1)35-13-21-45-41(29-35)42-30-36(50-6-2-26-56-50)14-22-46(42)53(45)39-17-9-33(10-18-39)34-11-19-40(20-12-34)54-47-23-15-37(51-7-3-27-57-51)31-43(47)44-32-38(16-24-48(44)54)52-8-4-28-58-52/h1-32H
InChIKeyYXYKLHCDPOPYRV-UHFFFAOYSA-N
XLogP16.46
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.11
LogP ≤ 516.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2,8-Bis(9H-carbazol-9-yl)dibenzothiophene
CID 59348313
9,9',9''-Triphenyl-9H,9'H,9''H-3,3':6',3''-tercarbazole
CID 68185634
3,6-Di(2-Thienyl)Carbazole
CID 90859392
9,9'-(4,4'-Sulfonylbis(4,1-phenylene))bis(3,6-di-tert-butyl-9H-carbazole)
CID 90168099
1,2-Bis[2-methyl-5-(9-ethyl-9H-carbazole-3-yl)-3-thienyl]-3,3,4,4,5,5-hexafluoro-1-cyclopentene
CID 102047352
2-[5-(3,6-Ditert-butylcarbazol-9-yl)thiophen-2-yl]-1,3-bis(2,3,4,5,6-pentafluorophenyl)-1,3,2-benzodiazaborole
CID 102218225
9-Ethyl-3-[3-[2-[5-(9-ethylcarbazol-3-yl)-2-methylsulfanylphenyl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-4-methylsulfanylphenyl]carbazole
CID 123904322
5,6-Bis(9-(2-decyltetradecyl)-6-fluoro-9h-carbazol-3-yl)naphtho[2,1-b:3,4-b']dithiophene
CID 134822632
CID 168340023
CID 168340023
2-[(E)-2-(9-benzylcarbazol-3-yl)ethenyl]-1,3-benzothiazole
CID 172451679
2-[(E)-2-[4-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]phenyl]ethenyl]-1,3-benzothiazole
CID 10951249
9-(Benzenesulfonyl)-2-(3,5-dithiophen-2-ylphenyl)thieno[2,3-b]carbazole
CID 53349834

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(3,6-dithiophen-2-ylcarbazol-9-yl)phenyl]phenyl]-3,6-dithiophen-2-ylcarbazole?
The IUPAC name of 9-[4-[4-(3,6-dithiophen-2-ylcarbazol-9-yl)phenyl]phenyl]-3,6-dithiophen-2-ylcarbazole (CID 133065014) is 9-[4-[4-(3,6-dithiophen-2-ylcarbazol-9-yl)phenyl]phenyl]-3,6-dithiophen-2-ylcarbazole.
What is the SMILES notation for 9-[4-[4-(3,6-dithiophen-2-ylcarbazol-9-yl)phenyl]phenyl]-3,6-dithiophen-2-ylcarbazole?
The canonical SMILES for 9-[4-[4-(3,6-dithiophen-2-ylcarbazol-9-yl)phenyl]phenyl]-3,6-dithiophen-2-ylcarbazole is c1csc(-c2ccc3c(c2)c2cc(-c4cccs4)ccc2n3-c2ccc(-c3ccc(-n4c5ccc(-c6cccs6)cc5c5cc(-c6cccs6)ccc54)cc3)cc2)c1.
What is the InChIKey of 9-[4-[4-(3,6-dithiophen-2-ylcarbazol-9-yl)phenyl]phenyl]-3,6-dithiophen-2-ylcarbazole?
The InChIKey is YXYKLHCDPOPYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N2S4/c1-5-49(55-25-1)35-13-21-45-41(29-35)42-30-36(50-6-2-26-56-50)14-22-46(42)53(45)39-17-9-33(10-18-39)34-11-19-40(20-12-34)54-47-23-15-37(51-7-3-27-57-51)31-43(47)44-32-38(16-24-48(44)54)52-8-4-28-58-52/h1-32H.
What are the key properties of 9-[4-[4-(3,6-dithiophen-2-ylcarbazol-9-yl)phenyl]phenyl]-3,6-dithiophen-2-ylcarbazole?
9-[4-[4-(3,6-dithiophen-2-ylcarbazol-9-yl)phenyl]phenyl]-3,6-dithiophen-2-ylcarbazole has a molecular weight of 813.11 g/mol, XLogP of 16.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-(3,6-dithiophen-2-ylcarbazol-9-yl)phenyl]phenyl]-3,6-dithiophen-2-ylcarbazole is sourced from PubChem (CID 133065014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).