3-tert-butyl-5,9-bis(3,5-ditert-butylphenyl)-4-methylcarbazole

C45H59N — CID 164845430

IUPAC3-tert-butyl-5,9-bis(3,5-ditert-butylphenyl)-4-methylcarbazole
SMILESCc1c(C(C)(C)C)ccc2c1c1c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cccc1n2-c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C45H59N/c1-28-36(45(14,15)16)20-21-38-39(28)40-35(29-22-30(41(2,3)4)24-31(23-29)42(5,6)7)18-17-19-37(40)46(38)34-26-32(43(8,9)10)25-33(27-34)44(11,12)13/h17-27H,1-16H3
InChIKeyXJKMOJQATJUKTI-UHFFFAOYSA-N
MW613.97 g/mol
LogP13.25
Rot. Bonds2

About 3-tert-butyl-5,9-bis(3,5-ditert-butylphenyl)-4-methylcarbazole

3-tert-butyl-5,9-bis(3,5-ditert-butylphenyl)-4-methylcarbazole (PubChem CID 164845430) has the molecular formula C45H59N and a molecular weight of 613.97 g/mol. Its IUPAC name is 3-tert-butyl-5,9-bis(3,5-ditert-butylphenyl)-4-methylcarbazole.

Molecular Properties

Compound Name3-tert-butyl-5,9-bis(3,5-ditert-butylphenyl)-4-methylcarbazole
PubChem CID164845430
Molecular FormulaC45H59N
Molecular Weight613.97 g/mol
Exact Mass613.46
IUPAC Name3-tert-butyl-5,9-bis(3,5-ditert-butylphenyl)-4-methylcarbazole
SMILESCc1c(C(C)(C)C)ccc2c1c1c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cccc1n2-c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C45H59N/c1-28-36(45(14,15)16)20-21-38-39(28)40-35(29-22-30(41(2,3)4)24-31(23-29)42(5,6)7)18-17-19-37(40)46(38)34-26-32(43(8,9)10)25-33(27-34)44(11,12)13/h17-27H,1-16H3
InChIKeyXJKMOJQATJUKTI-UHFFFAOYSA-N
XLogP13.25
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.97
LogP ≤ 513.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3,4-ditert-butyl-5,9-bis(3,5-ditert-butylphenyl)carbazole
CID 146579007
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-9-(3,5-ditert-butylphenyl)-3,5-diphenylcarbazole
CID 146578604
12,20-bis(3,5-ditert-butylphenyl)-14,14-dimethyl-20-azapentacyclo[13.3.1.16,9.02,7.08,13]icosa-1(19),2(7),3,5,8,10,12,15,17-nonaene
CID 146579609
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-3-carbazol-9-yl-5-(3,5-ditert-butylphenyl)-9-phenylcarbazole
CID 146578603
20-(3,5-ditert-butylphenyl)-14,14-dimethyl-20-azapentacyclo[13.3.1.16,9.02,7.08,13]icosa-1(19),2(7),3,5,8(13),9,11,15,17-nonaene
CID 146579608
4-tert-butyl-5-(3,5-ditert-butylphenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)-9-phenylcarbazole
CID 158612142
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
3,6-dibromo-9-[2-(3,5-ditert-butylphenyl)phenyl]carbazole
CID 169284775
4-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-9-(3,5-ditert-butylphenyl)-5-phenylcarbazole;4-tert-butyl-9-(3,5-ditert-butylphenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylcarbazole;4-tert-butyl-9-(3,5-ditert-butylphenyl)-5-(2,3,4,6-tetradeuterio-5-methylphenyl)carbazole
CID 159479445
4-tert-butyl-3-(3,5-ditert-butylphenyl)-5-[(3,5-ditert-butylphenyl)methyl]-9-phenylcarbazole
CID 166564271

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5,9-bis(3,5-ditert-butylphenyl)-4-methylcarbazole?
The IUPAC name of 3-tert-butyl-5,9-bis(3,5-ditert-butylphenyl)-4-methylcarbazole (CID 164845430) is 3-tert-butyl-5,9-bis(3,5-ditert-butylphenyl)-4-methylcarbazole.
What is the SMILES notation for 3-tert-butyl-5,9-bis(3,5-ditert-butylphenyl)-4-methylcarbazole?
The canonical SMILES for 3-tert-butyl-5,9-bis(3,5-ditert-butylphenyl)-4-methylcarbazole is Cc1c(C(C)(C)C)ccc2c1c1c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cccc1n2-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of 3-tert-butyl-5,9-bis(3,5-ditert-butylphenyl)-4-methylcarbazole?
The InChIKey is XJKMOJQATJUKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H59N/c1-28-36(45(14,15)16)20-21-38-39(28)40-35(29-22-30(41(2,3)4)24-31(23-29)42(5,6)7)18-17-19-37(40)46(38)34-26-32(43(8,9)10)25-33(27-34)44(11,12)13/h17-27H,1-16H3.
What are the key properties of 3-tert-butyl-5,9-bis(3,5-ditert-butylphenyl)-4-methylcarbazole?
3-tert-butyl-5,9-bis(3,5-ditert-butylphenyl)-4-methylcarbazole has a molecular weight of 613.97 g/mol, XLogP of 13.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5,9-bis(3,5-ditert-butylphenyl)-4-methylcarbazole is sourced from PubChem (CID 164845430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).