4-tert-butyl-5-(3,5-ditert-butylphenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)-9-phenylcarbazole

C42H45N — CID 158612142

IUPAC4-tert-butyl-5-(3,5-ditert-butylphenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)-9-phenylcarbazole
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(c2C(C)(C)C)c2c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cccc2n3-c2ccccc2)c([2H])c1[2H]
InChIInChI=1S/C42H45N/c1-40(2,3)30-25-29(26-31(27-30)41(4,5)6)33-21-16-22-35-37(33)38-36(43(35)32-19-14-11-15-20-32)24-23-34(39(38)42(7,8)9)28-17-12-10-13-18-28/h10-27H,1-9H3/i10D,12D,13D,17D,18D
InChIKeyBSJFVUUZKVZGCU-PULSLKEDSA-N
MW568.86 g/mol
LogP12.01
Rot. Bonds3

About 4-tert-butyl-5-(3,5-ditert-butylphenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)-9-phenylcarbazole

4-tert-butyl-5-(3,5-ditert-butylphenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)-9-phenylcarbazole (PubChem CID 158612142) has the molecular formula C42H45N and a molecular weight of 568.86 g/mol. Its IUPAC name is 4-tert-butyl-5-(3,5-ditert-butylphenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)-9-phenylcarbazole.

Molecular Properties

Compound Name4-tert-butyl-5-(3,5-ditert-butylphenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)-9-phenylcarbazole
PubChem CID158612142
Molecular FormulaC42H45N
Molecular Weight568.86 g/mol
Exact Mass568.39
IUPAC Name4-tert-butyl-5-(3,5-ditert-butylphenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)-9-phenylcarbazole
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(c2C(C)(C)C)c2c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cccc2n3-c2ccccc2)c([2H])c1[2H]
InChIInChI=1S/C42H45N/c1-40(2,3)30-25-29(26-31(27-30)41(4,5)6)33-21-16-22-35-37(33)38-36(43(35)32-19-14-11-15-20-32)24-23-34(39(38)42(7,8)9)28-17-12-10-13-18-28/h10-27H,1-9H3/i10D,12D,13D,17D,18D
InChIKeyBSJFVUUZKVZGCU-PULSLKEDSA-N
XLogP12.01
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.86
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-tert-butyl-3,9-bis(3,5-ditert-butylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)carbazole;4-tert-butyl-9-(3,5-ditert-butylphenyl)-3-(9H-fluoren-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)carbazole;3,4-ditert-butyl-9-(3,5-ditert-butylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 157313147
4-tert-butyl-9-(3,5-ditert-butylphenyl)-3,5-diphenylcarbazole
CID 146578604
4-tert-butyl-3-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-9-phenylcarbazole
CID 166564237
4-tert-butyl-3-carbazol-9-yl-5-(3,5-ditert-butylphenyl)-9-phenylcarbazole;4-tert-butyl-5-(3,5-ditert-butylphenyl)-3,9-diphenylcarbazole;4-tert-butyl-5-(3,5-ditert-butylphenyl)-9-phenyl-3-(2,3,4,6-tetradeuterio-5-methylphenyl)carbazole
CID 159330147
4-tert-butyl-3-(9H-fluoren-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-9-phenylcarbazole
CID 164928466
4-tert-butyl-3-carbazol-9-yl-5-(3,5-ditert-butylphenyl)-9-phenylcarbazole
CID 146578603
4-tert-butyl-3,9-diphenyl-5-(2,3,4,6-tetradeuterio-5-methylphenyl)carbazole
CID 159484807
4-tert-butyl-5,9-bis(3,5-ditert-butylphenyl)-3-(2,3,4,6-tetradeuterio-5-methylphenyl)carbazole;4-tert-butyl-3,5,9-tris(3,5-ditert-butylphenyl)carbazole;3,4-ditert-butyl-5,9-bis(3,5-ditert-butylphenyl)carbazole
CID 158942871
4-tert-butyl-3-carbazol-9-yl-5,9-diphenylcarbazole;4-tert-butyl-3-carbazol-9-yl-5-(2,3,4,5,6-pentadeuteriophenyl)-9-phenylcarbazole;4-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-5,9-diphenylcarbazole;4-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)-9-phenylcarbazole;4-tert-butyl-3-(3,5-ditert-butylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)-9-phenylcarbazole;4-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-3,9-diphenylcarbazole;4-tert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-9-phenyl-3-(2,3,4,6-tetradeuterio-5-methylphenyl)carbazole;4-tert-butyl-9-phenyl-5-(2,3,4,6-tetradeuterio-5-methylphenyl)carbazole;3,4-ditert-butyl-5-(2,3,4,5,6-pentadeuteriophenyl)-9-phenylcarbazole
CID 164994587
4-tert-butyl-3-(3,5-ditert-butylphenyl)-5-[(3,5-ditert-butylphenyl)methyl]-9-phenylcarbazole
CID 166564271
4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-3,9-diphenylcarbazole
CID 164845414
4-tert-butyl-5-[3-tert-butyl-5-[1-[4-[4-tert-butyl-5-(3,5-ditert-butylphenyl)carbazol-9-yl]phenyl]-2-methylpropan-2-yl]phenyl]-3,9-diphenylcarbazole
CID 167289522

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-(3,5-ditert-butylphenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)-9-phenylcarbazole?
The IUPAC name of 4-tert-butyl-5-(3,5-ditert-butylphenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)-9-phenylcarbazole (CID 158612142) is 4-tert-butyl-5-(3,5-ditert-butylphenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)-9-phenylcarbazole.
What is the SMILES notation for 4-tert-butyl-5-(3,5-ditert-butylphenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)-9-phenylcarbazole?
The canonical SMILES for 4-tert-butyl-5-(3,5-ditert-butylphenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)-9-phenylcarbazole is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2C(C)(C)C)c2c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cccc2n3-c2ccccc2)c([2H])c1[2H].
What is the InChIKey of 4-tert-butyl-5-(3,5-ditert-butylphenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)-9-phenylcarbazole?
The InChIKey is BSJFVUUZKVZGCU-PULSLKEDSA-N. The full InChI is InChI=1S/C42H45N/c1-40(2,3)30-25-29(26-31(27-30)41(4,5)6)33-21-16-22-35-37(33)38-36(43(35)32-19-14-11-15-20-32)24-23-34(39(38)42(7,8)9)28-17-12-10-13-18-28/h10-27H,1-9H3/i10D,12D,13D,17D,18D.
What are the key properties of 4-tert-butyl-5-(3,5-ditert-butylphenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)-9-phenylcarbazole?
4-tert-butyl-5-(3,5-ditert-butylphenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)-9-phenylcarbazole has a molecular weight of 568.86 g/mol, XLogP of 12.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-(3,5-ditert-butylphenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)-9-phenylcarbazole is sourced from PubChem (CID 158612142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).