2-bromothiophene;3,6-ditert-butyl-9H-carbazole;3,6-ditert-butyl-9-thiophen-2-ylcarbazole

C48H55BrN2S2 — CID 159176687

IUPAC2-bromothiophene;3,6-ditert-butyl-9H-carbazole;3,6-ditert-butyl-9-thiophen-2-ylcarbazole
SMILESBrc1cccs1.CC(C)(C)c1ccc2[nH]c3ccc(C(C)(C)C)cc3c2c1.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccs1
InChIInChI=1S/C24H27NS.C20H25N.C4H3BrS/c1-23(2,3)16-9-11-20-18(14-16)19-15-17(24(4,5)6)10-12-21(19)25(20)22-8-7-13-26-22;1-19(2,3)13-7-9-17-15(11-13)16-12-14(20(4,5)6)8-10-18(16)21-17;5-4-2-1-3-6-4/h7-15H,1-6H3;7-12,21H,1-6H3;1-3H
InChIKeyKMJGFDFCXUDFLA-UHFFFAOYSA-N
MW804.02 g/mol
LogP15.87
Rot. Bonds1

About 2-bromothiophene;3,6-ditert-butyl-9H-carbazole;3,6-ditert-butyl-9-thiophen-2-ylcarbazole

2-bromothiophene;3,6-ditert-butyl-9H-carbazole;3,6-ditert-butyl-9-thiophen-2-ylcarbazole (PubChem CID 159176687) has the molecular formula C48H55BrN2S2 and a molecular weight of 804.02 g/mol. Its IUPAC name is 2-bromothiophene;3,6-ditert-butyl-9H-carbazole;3,6-ditert-butyl-9-thiophen-2-ylcarbazole.

Molecular Properties

Compound Name2-bromothiophene;3,6-ditert-butyl-9H-carbazole;3,6-ditert-butyl-9-thiophen-2-ylcarbazole
PubChem CID159176687
Molecular FormulaC48H55BrN2S2
Molecular Weight804.02 g/mol
Exact Mass802.30
IUPAC Name2-bromothiophene;3,6-ditert-butyl-9H-carbazole;3,6-ditert-butyl-9-thiophen-2-ylcarbazole
SMILESBrc1cccs1.CC(C)(C)c1ccc2[nH]c3ccc(C(C)(C)C)cc3c2c1.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccs1
InChIInChI=1S/C24H27NS.C20H25N.C4H3BrS/c1-23(2,3)16-9-11-20-18(14-16)19-15-17(24(4,5)6)10-12-21(19)25(20)22-8-7-13-26-22;1-19(2,3)13-7-9-17-15(11-13)16-12-14(20(4,5)6)8-10-18(16)21-17;5-4-2-1-3-6-4/h7-15H,1-6H3;7-12,21H,1-6H3;1-3H
InChIKeyKMJGFDFCXUDFLA-UHFFFAOYSA-N
XLogP15.87
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.02
LogP ≤ 515.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,6-ditert-butyl-9-[6-(3-tert-butyl-6-methylcarbazol-9-yl)-9H-carbazol-3-yl]carbazole
CID 153353487
[2,6-bis(3,6-ditert-butylcarbazol-9-yl)-4-pyridinyl]methanol;(2,6-dibromo-4-pyridinyl)methanol;3,6-ditert-butyl-9H-carbazole
CID 160823727
9-(4-bromophenyl)-3,6-ditert-butylcarbazole
CID 139082644
3,6-ditert-butyl-9-(3,5-dibromo-4-chlorophenyl)carbazole
CID 166581837
6,12-dibromo-2,8-ditert-butyl-5,11-dihydroindolo[3,2-b]carbazole
CID 166453411
3-(9H-carbazol-3-yl)-6-(trifluoromethyl)-9-[4-(trifluoromethyl)phenyl]carbazole
CID 59307060
4-(4-tert-butylphenyl)-2,3,5,6-tetrafluorobenzonitrile;4-(4-tert-butylphenyl)-2,3,5,6-tetrakis(3,6-ditert-butylcarbazol-9-yl)benzonitrile;3,6-ditert-butyl-9H-carbazole
CID 160954311
6-tert-butyl-1,2,3,4-tetradeuterio-9H-carbazole
CID 175932907
3-tert-butyl-6-(2-methyl-1,1-diphenylpropyl)-9H-carbazole
CID 67477492
3-tert-butyl-5-(4-phenylphenyl)-10H-indolo[3,2-b]indole
CID 144609045
9-(5-bromopyrimidin-2-yl)-3,6-ditert-butylcarbazole
CID 146197640
3-tert-butyl-6-dibenzothiophen-4-yl-9H-carbazole
CID 66800641

Frequently Asked Questions

What is the IUPAC name of 2-bromothiophene;3,6-ditert-butyl-9H-carbazole;3,6-ditert-butyl-9-thiophen-2-ylcarbazole?
The IUPAC name of 2-bromothiophene;3,6-ditert-butyl-9H-carbazole;3,6-ditert-butyl-9-thiophen-2-ylcarbazole (CID 159176687) is 2-bromothiophene;3,6-ditert-butyl-9H-carbazole;3,6-ditert-butyl-9-thiophen-2-ylcarbazole.
What is the SMILES notation for 2-bromothiophene;3,6-ditert-butyl-9H-carbazole;3,6-ditert-butyl-9-thiophen-2-ylcarbazole?
The canonical SMILES for 2-bromothiophene;3,6-ditert-butyl-9H-carbazole;3,6-ditert-butyl-9-thiophen-2-ylcarbazole is Brc1cccs1.CC(C)(C)c1ccc2[nH]c3ccc(C(C)(C)C)cc3c2c1.CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cccs1.
What is the InChIKey of 2-bromothiophene;3,6-ditert-butyl-9H-carbazole;3,6-ditert-butyl-9-thiophen-2-ylcarbazole?
The InChIKey is KMJGFDFCXUDFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NS.C20H25N.C4H3BrS/c1-23(2,3)16-9-11-20-18(14-16)19-15-17(24(4,5)6)10-12-21(19)25(20)22-8-7-13-26-22;1-19(2,3)13-7-9-17-15(11-13)16-12-14(20(4,5)6)8-10-18(16)21-17;5-4-2-1-3-6-4/h7-15H,1-6H3;7-12,21H,1-6H3;1-3H.
What are the key properties of 2-bromothiophene;3,6-ditert-butyl-9H-carbazole;3,6-ditert-butyl-9-thiophen-2-ylcarbazole?
2-bromothiophene;3,6-ditert-butyl-9H-carbazole;3,6-ditert-butyl-9-thiophen-2-ylcarbazole has a molecular weight of 804.02 g/mol, XLogP of 15.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromothiophene;3,6-ditert-butyl-9H-carbazole;3,6-ditert-butyl-9-thiophen-2-ylcarbazole is sourced from PubChem (CID 159176687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).