9-(2,5-ditert-butylphenyl)carbazole;phenylsulfanylbenzene

C38H39NS — CID 143599033

IUPAC9-(2,5-ditert-butylphenyl)carbazole;phenylsulfanylbenzene
SMILESCC(C)(C)c1ccc(C(C)(C)C)c(-n2c3ccccc3c3ccccc32)c1.c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C26H29N.C12H10S/c1-25(2,3)18-15-16-21(26(4,5)6)24(17-18)27-22-13-9-7-11-19(22)20-12-8-10-14-23(20)27;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h7-17H,1-6H3;1-10H
InChIKeyMZJBOJQGBSTFPA-UHFFFAOYSA-N
MW541.80 g/mol
LogP11.22
Rot. Bonds3

About 9-(2,5-ditert-butylphenyl)carbazole;phenylsulfanylbenzene

9-(2,5-ditert-butylphenyl)carbazole;phenylsulfanylbenzene (PubChem CID 143599033) has the molecular formula C38H39NS and a molecular weight of 541.80 g/mol. Its IUPAC name is 9-(2,5-ditert-butylphenyl)carbazole;phenylsulfanylbenzene.

Molecular Properties

Compound Name9-(2,5-ditert-butylphenyl)carbazole;phenylsulfanylbenzene
PubChem CID143599033
Molecular FormulaC38H39NS
Molecular Weight541.80 g/mol
Exact Mass541.28
IUPAC Name9-(2,5-ditert-butylphenyl)carbazole;phenylsulfanylbenzene
SMILESCC(C)(C)c1ccc(C(C)(C)C)c(-n2c3ccccc3c3ccccc32)c1.c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C26H29N.C12H10S/c1-25(2,3)18-15-16-21(26(4,5)6)24(17-18)27-22-13-9-7-11-19(22)20-12-8-10-14-23(20)27;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h7-17H,1-6H3;1-10H
InChIKeyMZJBOJQGBSTFPA-UHFFFAOYSA-N
XLogP11.22
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.80
LogP ≤ 511.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

9-(2,5-ditert-butylphenyl)carbazole
CID 143599034
9-[2-tert-butyl-5-(10-phenylanthracen-9-yl)phenyl]carbazole
CID 58163336
9-[2,5-bis(trifluoromethyl)phenyl]carbazole
CID 122431295
(2,5-ditert-butyl-4-carbazol-9-ylphenyl)boronic acid
CID 167442176
3-tert-butyl-9-(2-tert-butylphenyl)-6-[1-(3,4-ditert-butyl-5-carbazol-9-ylphenyl)-2-methylpropan-2-yl]carbazole
CID 167289801
3-(3-tert-butylcarbazol-9-yl)-6-carbazol-9-yl-9-phenylcarbazole
CID 59399314
3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]sulfanylphenyl]-1-phenyl-2,1,3-benzoxadiazole
CID 161361499
9-(2-tert-butylphenyl)-3-[4-[3-[4-[9-(2-tert-butylphenyl)carbazol-3-yl]phenyl]quinoxalin-2-yl]phenyl]carbazole
CID 59702478
3,6-ditert-butyl-9-(3-carbazol-9-ylphenyl)carbazole
CID 59399108
9-(3-methyl-5-phenylsulfanylphenyl)carbazole
CID 146274271
10-[2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-21-phenyl-9,11,21,31-tetrazaheptacyclo[17.10.1.18,12.02,7.013,18.020,28.022,27]hentriaconta-1(30),2,4,6,8(31),9,11,13,15,17,19,22,24,26,28-pentadecaene
CID 167023727
2-tert-butyl-9-(4-phenylphenyl)carbazole
CID 122692449

Frequently Asked Questions

What is the IUPAC name of 9-(2,5-ditert-butylphenyl)carbazole;phenylsulfanylbenzene?
The IUPAC name of 9-(2,5-ditert-butylphenyl)carbazole;phenylsulfanylbenzene (CID 143599033) is 9-(2,5-ditert-butylphenyl)carbazole;phenylsulfanylbenzene.
What is the SMILES notation for 9-(2,5-ditert-butylphenyl)carbazole;phenylsulfanylbenzene?
The canonical SMILES for 9-(2,5-ditert-butylphenyl)carbazole;phenylsulfanylbenzene is CC(C)(C)c1ccc(C(C)(C)C)c(-n2c3ccccc3c3ccccc32)c1.c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of 9-(2,5-ditert-butylphenyl)carbazole;phenylsulfanylbenzene?
The InChIKey is MZJBOJQGBSTFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N.C12H10S/c1-25(2,3)18-15-16-21(26(4,5)6)24(17-18)27-22-13-9-7-11-19(22)20-12-8-10-14-23(20)27;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h7-17H,1-6H3;1-10H.
What are the key properties of 9-(2,5-ditert-butylphenyl)carbazole;phenylsulfanylbenzene?
9-(2,5-ditert-butylphenyl)carbazole;phenylsulfanylbenzene has a molecular weight of 541.80 g/mol, XLogP of 11.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,5-ditert-butylphenyl)carbazole;phenylsulfanylbenzene is sourced from PubChem (CID 143599033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).