2-phenyl-8-[12-(2-pyridin-2-ylphenyl)indolo[3,2-c]carbazol-5-yl]-[1]benzothiolo[3,2-d]pyrimidine

C45H27N5S — CID 172515267

IUPAC2-phenyl-8-[12-(2-pyridin-2-ylphenyl)indolo[3,2-c]carbazol-5-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ncc3sc4ccc(-n5c6ccccc6c6c5ccc5c7ccccc7n(-c7ccccc7-c7ccccn7)c56)cc4c3n2)cc1
InChIInChI=1S/C45H27N5S/c1-2-12-28(13-3-1)45-47-27-41-43(48-45)34-26-29(21-24-40(34)51-41)49-38-20-9-6-16-33(38)42-39(49)23-22-31-30-14-4-7-18-36(30)50(44(31)42)37-19-8-5-15-32(37)35-17-10-11-25-46-35/h1-27H
InChIKeyJCABTHRPQZTGJK-UHFFFAOYSA-N
MW669.81 g/mol
LogP11.77
Rot. Bonds4

About 2-phenyl-8-[12-(2-pyridin-2-ylphenyl)indolo[3,2-c]carbazol-5-yl]-[1]benzothiolo[3,2-d]pyrimidine

2-phenyl-8-[12-(2-pyridin-2-ylphenyl)indolo[3,2-c]carbazol-5-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 172515267) has the molecular formula C45H27N5S and a molecular weight of 669.81 g/mol. Its IUPAC name is 2-phenyl-8-[12-(2-pyridin-2-ylphenyl)indolo[3,2-c]carbazol-5-yl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-phenyl-8-[12-(2-pyridin-2-ylphenyl)indolo[3,2-c]carbazol-5-yl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID172515267
Molecular FormulaC45H27N5S
Molecular Weight669.81 g/mol
Exact Mass669.20
IUPAC Name2-phenyl-8-[12-(2-pyridin-2-ylphenyl)indolo[3,2-c]carbazol-5-yl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ncc3sc4ccc(-n5c6ccccc6c6c5ccc5c7ccccc7n(-c7ccccc7-c7ccccn7)c56)cc4c3n2)cc1
InChIInChI=1S/C45H27N5S/c1-2-12-28(13-3-1)45-47-27-41-43(48-45)34-26-29(21-24-40(34)51-41)49-38-20-9-6-16-33(38)42-39(49)23-22-31-30-14-4-7-18-36(30)50(44(31)42)37-19-8-5-15-32(37)35-17-10-11-25-46-35/h1-27H
InChIKeyJCABTHRPQZTGJK-UHFFFAOYSA-N
XLogP11.77
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.81
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-phenyl-12-[8-(5-phenylindolo[3,2-c]carbazol-12-yl)dibenzothiophen-2-yl]indolo[3,2-c]carbazole
CID 170394006
2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118232483
4-phenyl-2-[2-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 130333572
12-dibenzothiophen-2-yl-5-[4-(4-phenylphenyl)phenyl]indolo[3,2-c]carbazole
CID 122598840
14,22-diphenyl-3-(2-pyridin-2-ylphenyl)-3,14,22-triazahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene
CID 118203425
2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118232330
12-[2-(2,6-diphenyl-4-pyridinyl)phenyl]-5-naphthalen-2-ylindolo[3,2-c]carbazole
CID 155240850
3-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]carbazol-3-yl]-9-phenylcarbazole;5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-12-phenylindolo[3,2-c]carbazole
CID 159838737
8-carbazol-9-yl-2-(2-carbazol-9-ylnaphthalen-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 177271437
12-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenylindolo[3,2-c]carbazole
CID 134169019
3-carbazol-9-yl-9-[2-[3-(3-carbazol-9-ylcarbazol-9-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole;4-carbazol-9-yl-9-[2-[3-carbazol-9-yl-2-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazole;4-carbazol-9-yl-9-[2-[3-carbazol-9-yl-2-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)phenyl]phenyl]carbazole
CID 160884048
5-[2-[4-(2-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-12-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]indolo[3,2-c]carbazole
CID 146573174

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-8-[12-(2-pyridin-2-ylphenyl)indolo[3,2-c]carbazol-5-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-phenyl-8-[12-(2-pyridin-2-ylphenyl)indolo[3,2-c]carbazol-5-yl]-[1]benzothiolo[3,2-d]pyrimidine (CID 172515267) is 2-phenyl-8-[12-(2-pyridin-2-ylphenyl)indolo[3,2-c]carbazol-5-yl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-phenyl-8-[12-(2-pyridin-2-ylphenyl)indolo[3,2-c]carbazol-5-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-phenyl-8-[12-(2-pyridin-2-ylphenyl)indolo[3,2-c]carbazol-5-yl]-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ncc3sc4ccc(-n5c6ccccc6c6c5ccc5c7ccccc7n(-c7ccccc7-c7ccccn7)c56)cc4c3n2)cc1.
What is the InChIKey of 2-phenyl-8-[12-(2-pyridin-2-ylphenyl)indolo[3,2-c]carbazol-5-yl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is JCABTHRPQZTGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N5S/c1-2-12-28(13-3-1)45-47-27-41-43(48-45)34-26-29(21-24-40(34)51-41)49-38-20-9-6-16-33(38)42-39(49)23-22-31-30-14-4-7-18-36(30)50(44(31)42)37-19-8-5-15-32(37)35-17-10-11-25-46-35/h1-27H.
What are the key properties of 2-phenyl-8-[12-(2-pyridin-2-ylphenyl)indolo[3,2-c]carbazol-5-yl]-[1]benzothiolo[3,2-d]pyrimidine?
2-phenyl-8-[12-(2-pyridin-2-ylphenyl)indolo[3,2-c]carbazol-5-yl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 669.81 g/mol, XLogP of 11.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-8-[12-(2-pyridin-2-ylphenyl)indolo[3,2-c]carbazol-5-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 172515267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).