3,6-bis(3,5-ditert-butylphenyl)-9H-carbazole

C40H49N — CID 137368303

IUPAC3,6-bis(3,5-ditert-butylphenyl)-9H-carbazole
SMILESCC(C)(C)c1cc(-c2ccc3[nH]c4ccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4c3c2)cc(C(C)(C)C)c1
InChIInChI=1S/C40H49N/c1-37(2,3)29-17-27(18-30(23-29)38(4,5)6)25-13-15-35-33(21-25)34-22-26(14-16-36(34)41-35)28-19-31(39(7,8)9)24-32(20-28)40(10,11)12/h13-24,41H,1-12H3
InChIKeyMBBZJBXGFVOXQG-UHFFFAOYSA-N
MW543.84 g/mol
LogP11.85
Rot. Bonds2

About 3,6-bis(3,5-ditert-butylphenyl)-9H-carbazole

3,6-bis(3,5-ditert-butylphenyl)-9H-carbazole (PubChem CID 137368303) has the molecular formula C40H49N and a molecular weight of 543.84 g/mol. Its IUPAC name is 3,6-bis(3,5-ditert-butylphenyl)-9H-carbazole.

Molecular Properties

Compound Name3,6-bis(3,5-ditert-butylphenyl)-9H-carbazole
PubChem CID137368303
Molecular FormulaC40H49N
Molecular Weight543.84 g/mol
Exact Mass543.39
IUPAC Name3,6-bis(3,5-ditert-butylphenyl)-9H-carbazole
SMILESCC(C)(C)c1cc(-c2ccc3[nH]c4ccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4c3c2)cc(C(C)(C)C)c1
InChIInChI=1S/C40H49N/c1-37(2,3)29-17-27(18-30(23-29)38(4,5)6)25-13-15-35-33(21-25)34-22-26(14-16-36(34)41-35)28-19-31(39(7,8)9)24-32(20-28)40(10,11)12/h13-24,41H,1-12H3
InChIKeyMBBZJBXGFVOXQG-UHFFFAOYSA-N
XLogP11.85
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.84
LogP ≤ 511.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Related Compounds

3,6-bis[3,5-bis(trifluoromethyl)phenyl]-9H-carbazole
CID 175519372
3-(4-tert-butylphenyl)-9H-carbazole
CID 91473096
3,6-bis(3,5-dimethylphenyl)-9H-carbazole
CID 58518468
3-(3,5-diphenylphenyl)-6-phenyl-9H-carbazole
CID 176723947
benzene;ethane;3-(4-methylphenyl)-6-phenyl-9H-carbazole
CID 143905034
CID 102263484
CID 102263484
5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 136773315
6,12-bis[2-chloro-4-(3,5-ditert-butylphenyl)phenyl]-5,11-dihydroindolo[3,2-b]carbazole
CID 164809584
3,6-dinaphthalen-2-yl-9H-carbazole
CID 86019382
9-tert-butyl-3,6-bis(9H-carbazol-3-yl)carbazole;2-methylpropane
CID 144867981
14,25-bis(3,5-ditert-butylphenyl)-7,32-dimethylnonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene
CID 58401953
6-(4-tert-butylphenyl)-4-(trifluoromethyl)-1H-quinolin-2-one
CID 22279021

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(3,5-ditert-butylphenyl)-9H-carbazole?
The IUPAC name of 3,6-bis(3,5-ditert-butylphenyl)-9H-carbazole (CID 137368303) is 3,6-bis(3,5-ditert-butylphenyl)-9H-carbazole.
What is the SMILES notation for 3,6-bis(3,5-ditert-butylphenyl)-9H-carbazole?
The canonical SMILES for 3,6-bis(3,5-ditert-butylphenyl)-9H-carbazole is CC(C)(C)c1cc(-c2ccc3[nH]c4ccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4c3c2)cc(C(C)(C)C)c1.
What is the InChIKey of 3,6-bis(3,5-ditert-butylphenyl)-9H-carbazole?
The InChIKey is MBBZJBXGFVOXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N/c1-37(2,3)29-17-27(18-30(23-29)38(4,5)6)25-13-15-35-33(21-25)34-22-26(14-16-36(34)41-35)28-19-31(39(7,8)9)24-32(20-28)40(10,11)12/h13-24,41H,1-12H3.
What are the key properties of 3,6-bis(3,5-ditert-butylphenyl)-9H-carbazole?
3,6-bis(3,5-ditert-butylphenyl)-9H-carbazole has a molecular weight of 543.84 g/mol, XLogP of 11.85, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(3,5-ditert-butylphenyl)-9H-carbazole is sourced from PubChem (CID 137368303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).