4-phenyl-2-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole

C43H25N3OS — CID 167452916

IUPAC4-phenyl-2-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole
SMILESc1ccc(-c2cc3sc4ccccc4c3c3nc(-n4c5ccccc5c5c4ccc4c6ccccc6n(-c6ccccc6)c45)oc23)cc1
InChIInChI=1S/C43H25N3OS/c1-3-13-26(14-4-1)32-25-37-39(31-19-9-12-22-36(31)48-37)40-42(32)47-43(44-40)46-34-21-11-8-18-30(34)38-35(46)24-23-29-28-17-7-10-20-33(28)45(41(29)38)27-15-5-2-6-16-27/h1-25H
InChIKeyKKJGYTDJMZWHQC-UHFFFAOYSA-N
MW631.76 g/mol
LogP12.06
Rot. Bonds3

About 4-phenyl-2-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole

4-phenyl-2-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole (PubChem CID 167452916) has the molecular formula C43H25N3OS and a molecular weight of 631.76 g/mol. Its IUPAC name is 4-phenyl-2-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole.

Molecular Properties

Compound Name4-phenyl-2-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole
PubChem CID167452916
Molecular FormulaC43H25N3OS
Molecular Weight631.76 g/mol
Exact Mass631.17
IUPAC Name4-phenyl-2-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole
SMILESc1ccc(-c2cc3sc4ccccc4c3c3nc(-n4c5ccccc5c5c4ccc4c6ccccc6n(-c6ccccc6)c45)oc23)cc1
InChIInChI=1S/C43H25N3OS/c1-3-13-26(14-4-1)32-25-37-39(31-19-9-12-22-36(31)48-37)40-42(32)47-43(44-40)46-34-21-11-8-18-30(34)38-35(46)24-23-29-28-17-7-10-20-33(28)45(41(29)38)27-15-5-2-6-16-27/h1-25H
InChIKeyKKJGYTDJMZWHQC-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

Analyze 4-phenyl-2-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole with MolForge

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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
4,5-diphenyl-2-(12-phenylindolo[3,2-c]carbazol-5-yl)-1,3-oxazole
CID 118300800
2-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzothiolo[3,2-e][1,3]benzoxazole
CID 167453835
12-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenylindolo[3,2-c]carbazole
CID 134169019
5-(3-dibenzothiophen-2-ylphenyl)-12-phenylindolo[3,2-c]carbazole
CID 118504656
5-phenyl-12-[8-(5-phenylindolo[3,2-c]carbazol-12-yl)dibenzothiophen-2-yl]indolo[3,2-c]carbazole
CID 170394006
12-dibenzothiophen-2-yl-5-[4-(4-phenylphenyl)phenyl]indolo[3,2-c]carbazole
CID 122598840
12-phenyl-5-[3-[8-[8-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]dibenzothiophen-2-yl]dibenzothiophen-2-yl]phenyl]indolo[3,2-c]carbazole
CID 118041194
12-phenyl-7-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole
CID 134530318
12-phenyl-7-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-a]carbazole
CID 134530331
14-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-12-phenylindolo[3,2-c]carbazole;14-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 157198773
12-dibenzothiophen-2-yl-5-[3-(3-phenylphenyl)phenyl]indolo[3,2-c]carbazole
CID 171414705

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole?
The IUPAC name of 4-phenyl-2-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole (CID 167452916) is 4-phenyl-2-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole.
What is the SMILES notation for 4-phenyl-2-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole?
The canonical SMILES for 4-phenyl-2-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole is c1ccc(-c2cc3sc4ccccc4c3c3nc(-n4c5ccccc5c5c4ccc4c6ccccc6n(-c6ccccc6)c45)oc23)cc1.
What is the InChIKey of 4-phenyl-2-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole?
The InChIKey is KKJGYTDJMZWHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N3OS/c1-3-13-26(14-4-1)32-25-37-39(31-19-9-12-22-36(31)48-37)40-42(32)47-43(44-40)46-34-21-11-8-18-30(34)38-35(46)24-23-29-28-17-7-10-20-33(28)45(41(29)38)27-15-5-2-6-16-27/h1-25H.
What are the key properties of 4-phenyl-2-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole?
4-phenyl-2-(12-phenylindolo[3,2-c]carbazol-5-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 4-phenyl-2-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-e][1,3]benzoxazole is sourced from PubChem (CID 167452916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).