2-(4-carbazol-9-ylphenyl)-9-phenyl-4,5-dihydro-[1]benzothiolo[2,3-g][1,3]benzoxazole

C37H24N2OS — CID 167453803

IUPAC2-(4-carbazol-9-ylphenyl)-9-phenyl-4,5-dihydro-[1]benzothiolo[2,3-g][1,3]benzoxazole
SMILESc1ccc(-c2ccc3sc4c(c3c2)-c2oc(-c3ccc(-n5c6ccccc6c6ccccc65)cc3)nc2CC4)cc1
InChIInChI=1S/C37H24N2OS/c1-2-8-23(9-3-1)25-16-20-33-29(22-25)35-34(41-33)21-19-30-36(35)40-37(38-30)24-14-17-26(18-15-24)39-31-12-6-4-10-27(31)28-11-5-7-13-32(28)39/h1-18,20,22H,19,21H2
InChIKeyQEXYEONNZAPFGB-UHFFFAOYSA-N
MW544.68 g/mol
LogP10.09
Rot. Bonds3

About 2-(4-carbazol-9-ylphenyl)-9-phenyl-4,5-dihydro-[1]benzothiolo[2,3-g][1,3]benzoxazole

2-(4-carbazol-9-ylphenyl)-9-phenyl-4,5-dihydro-[1]benzothiolo[2,3-g][1,3]benzoxazole (PubChem CID 167453803) has the molecular formula C37H24N2OS and a molecular weight of 544.68 g/mol. Its IUPAC name is 2-(4-carbazol-9-ylphenyl)-9-phenyl-4,5-dihydro-[1]benzothiolo[2,3-g][1,3]benzoxazole.

Molecular Properties

Compound Name2-(4-carbazol-9-ylphenyl)-9-phenyl-4,5-dihydro-[1]benzothiolo[2,3-g][1,3]benzoxazole
PubChem CID167453803
Molecular FormulaC37H24N2OS
Molecular Weight544.68 g/mol
Exact Mass544.16
IUPAC Name2-(4-carbazol-9-ylphenyl)-9-phenyl-4,5-dihydro-[1]benzothiolo[2,3-g][1,3]benzoxazole
SMILESc1ccc(-c2ccc3sc4c(c3c2)-c2oc(-c3ccc(-n5c6ccccc6c6ccccc65)cc3)nc2CC4)cc1
InChIInChI=1S/C37H24N2OS/c1-2-8-23(9-3-1)25-16-20-33-29(22-25)35-34(41-33)21-19-30-36(35)40-37(38-30)24-14-17-26(18-15-24)39-31-12-6-4-10-27(31)28-11-5-7-13-32(28)39/h1-18,20,22H,19,21H2
InChIKeyQEXYEONNZAPFGB-UHFFFAOYSA-N
XLogP10.09
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.68
LogP ≤ 510.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-carbazol-9-ylphenyl)-8-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazole
CID 167453685
2-phenyl-5-[4-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-1,3,4-oxadiazole
CID 59489385
2-(4-carbazol-9-ylphenyl)-6-phenyl-1,3-benzoxazole
CID 59228217
2-[4-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[2,3-g][1,3]benzoxazole
CID 167453652
3-(9-phenylcarbazol-3-yl)-9-(18-phenyl-10,14-dithiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-6-yl)carbazole
CID 135171603
9-(4-dibenzothiophen-2-ylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 171438044
9-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-3-(3-phenylphenyl)carbazole
CID 163975488
2-[4-(4-carbazol-9-ylphenyl)phenyl]-6-(3-phenylphenyl)-1,3-benzoxazole
CID 137473397
9-(4-dibenzothiophen-2-ylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 171438054
3-carbazol-9-yl-9-dibenzothiophen-2-yl-6-(6,9-diphenylcarbazol-3-yl)carbazole
CID 71232534
3-[9-(4-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-[4-(3-phenylphenyl)phenyl]carbazole;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 158199615
2-[4-[3-[9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-5-phenyl-1,3,4-oxadiazole
CID 59489332

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbazol-9-ylphenyl)-9-phenyl-4,5-dihydro-[1]benzothiolo[2,3-g][1,3]benzoxazole?
The IUPAC name of 2-(4-carbazol-9-ylphenyl)-9-phenyl-4,5-dihydro-[1]benzothiolo[2,3-g][1,3]benzoxazole (CID 167453803) is 2-(4-carbazol-9-ylphenyl)-9-phenyl-4,5-dihydro-[1]benzothiolo[2,3-g][1,3]benzoxazole.
What is the SMILES notation for 2-(4-carbazol-9-ylphenyl)-9-phenyl-4,5-dihydro-[1]benzothiolo[2,3-g][1,3]benzoxazole?
The canonical SMILES for 2-(4-carbazol-9-ylphenyl)-9-phenyl-4,5-dihydro-[1]benzothiolo[2,3-g][1,3]benzoxazole is c1ccc(-c2ccc3sc4c(c3c2)-c2oc(-c3ccc(-n5c6ccccc6c6ccccc65)cc3)nc2CC4)cc1.
What is the InChIKey of 2-(4-carbazol-9-ylphenyl)-9-phenyl-4,5-dihydro-[1]benzothiolo[2,3-g][1,3]benzoxazole?
The InChIKey is QEXYEONNZAPFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24N2OS/c1-2-8-23(9-3-1)25-16-20-33-29(22-25)35-34(41-33)21-19-30-36(35)40-37(38-30)24-14-17-26(18-15-24)39-31-12-6-4-10-27(31)28-11-5-7-13-32(28)39/h1-18,20,22H,19,21H2.
What are the key properties of 2-(4-carbazol-9-ylphenyl)-9-phenyl-4,5-dihydro-[1]benzothiolo[2,3-g][1,3]benzoxazole?
2-(4-carbazol-9-ylphenyl)-9-phenyl-4,5-dihydro-[1]benzothiolo[2,3-g][1,3]benzoxazole has a molecular weight of 544.68 g/mol, XLogP of 10.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbazol-9-ylphenyl)-9-phenyl-4,5-dihydro-[1]benzothiolo[2,3-g][1,3]benzoxazole is sourced from PubChem (CID 167453803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).