2-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole

C43H25N3OS — CID 167453835

IUPAC2-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c6ccccc6n(-c6nc7c(ccc8sc9ccccc9c87)o6)c5c4)ccc32)cc1
InChIInChI=1S/C43H25N3OS/c1-2-10-28(11-3-1)45-34-15-7-5-13-30(34)33-24-26(19-21-36(33)45)27-18-20-31-29-12-4-8-16-35(29)46(37(31)25-27)43-44-42-38(47-43)22-23-40-41(42)32-14-6-9-17-39(32)48-40/h1-25H
InChIKeyPMHFKACFXKVJMI-UHFFFAOYSA-N
MW631.76 g/mol
LogP12.06
Rot. Bonds3

About 2-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole

2-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole (PubChem CID 167453835) has the molecular formula C43H25N3OS and a molecular weight of 631.76 g/mol. Its IUPAC name is 2-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole.

Molecular Properties

Compound Name2-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole
PubChem CID167453835
Molecular FormulaC43H25N3OS
Molecular Weight631.76 g/mol
Exact Mass631.17
IUPAC Name2-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole
SMILESc1ccc(-n2c3ccccc3c3cc(-c4ccc5c6ccccc6n(-c6nc7c(ccc8sc9ccccc9c87)o6)c5c4)ccc32)cc1
InChIInChI=1S/C43H25N3OS/c1-2-10-28(11-3-1)45-34-15-7-5-13-30(34)33-24-26(19-21-36(33)45)27-18-20-31-29-12-4-8-16-35(29)46(37(31)25-27)43-44-42-38(47-43)22-23-40-41(42)32-14-6-9-17-39(32)48-40/h1-25H
InChIKeyPMHFKACFXKVJMI-UHFFFAOYSA-N
XLogP12.06
TPSA35.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.76
LogP ≤ 512.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole
CID 167453216
2-(3-carbazol-9-ylbenzo[b]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole
CID 167453361
2-[4-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[2,3-g][1,3]benzoxazole
CID 167453652
14-methyl-17-(5-methyl-7-phenylindolo[2,3-b]carbazol-3-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 170420827
3-dibenzothiophen-2-yl-5,7-diphenylindolo[2,3-b]carbazole
CID 166009509
2-(4-dibenzofuran-2-yl-6-dibenzothiophen-1-yl-1,3,5-triazin-2-yl)-9-phenylcarbazole
CID 170534556
3-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)-9-phenylcarbazole
CID 138474901
2-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]-[1]benzothiolo[3,2-e][1,3]benzothiazole
CID 167454010
3-dibenzofuran-2-yl-9-phenylcarbazole;3-dibenzothiophen-2-yl-9-phenylcarbazole;3-dibenzothiophen-2-yl-9-(3-phenylphenyl)carbazole;9-phenyl-2-(9-phenylcarbazol-3-yl)carbazole
CID 157163023
9-dibenzofuran-2-yl-3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]carbazole;9-dibenzothiophen-2-yl-3-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]carbazole;2-(9-phenylcarbazol-3-yl)-9-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 157326935
9-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]carbazole;9-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-2,7-diphenylcarbazole;bis(9-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-3,6-diphenylcarbazole)
CID 167639510
2-dibenzothiophen-2-yl-5,7-diphenylindolo[2,3-b]carbazole
CID 166009400

Frequently Asked Questions

What is the IUPAC name of 2-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole?
The IUPAC name of 2-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole (CID 167453835) is 2-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole.
What is the SMILES notation for 2-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole?
The canonical SMILES for 2-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c6ccccc6n(-c6nc7c(ccc8sc9ccccc9c87)o6)c5c4)ccc32)cc1.
What is the InChIKey of 2-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole?
The InChIKey is PMHFKACFXKVJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N3OS/c1-2-10-28(11-3-1)45-34-15-7-5-13-30(34)33-24-26(19-21-36(33)45)27-18-20-31-29-12-4-8-16-35(29)46(37(31)25-27)43-44-42-38(47-43)22-23-40-41(42)32-14-6-9-17-39(32)48-40/h1-25H.
What are the key properties of 2-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole?
2-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole has a molecular weight of 631.76 g/mol, XLogP of 12.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole is sourced from PubChem (CID 167453835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).