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

C46H28N4S — CID 130333572

IUPAC4-phenyl-2-[2-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3-n3c4ccccc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)nc3sc4ccccc4c23)cc1
InChIInChI=1S/C46H28N4S/c1-3-15-29(16-4-1)43-42-35-22-10-14-26-40(35)51-46(42)48-45(47-43)34-21-9-13-25-38(34)50-36-23-11-7-19-31(36)32-27-28-39-41(44(32)50)33-20-8-12-24-37(33)49(39)30-17-5-2-6-18-30/h1-28H
InChIKeyDTIYDKUXIPMSSH-UHFFFAOYSA-N
MW668.83 g/mol
LogP12.37
Rot. Bonds4

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

4-phenyl-2-[2-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 130333572) has the molecular formula C46H28N4S and a molecular weight of 668.83 g/mol. Its IUPAC name is 4-phenyl-2-[2-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-phenyl-2-[2-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID130333572
Molecular FormulaC46H28N4S
Molecular Weight668.83 g/mol
Exact Mass668.20
IUPAC Name4-phenyl-2-[2-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3-n3c4ccccc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)nc3sc4ccccc4c23)cc1
InChIInChI=1S/C46H28N4S/c1-3-15-29(16-4-1)43-42-35-22-10-14-26-40(35)51-46(42)48-45(47-43)34-21-9-13-25-38(34)50-36-23-11-7-19-31(36)32-27-28-39-41(44(32)50)33-20-8-12-24-37(33)49(39)30-17-5-2-6-18-30/h1-28H
InChIKeyDTIYDKUXIPMSSH-UHFFFAOYSA-N
XLogP12.37
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.83
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

12-[2-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 130333571
2-phenyl-4-[4-(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)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 130334260
12-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenylindolo[3,2-c]carbazole
CID 134169019
2-phenyl-4-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 130334070
5-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]-12-phenylindolo[3,2-c]carbazole
CID 139497018
4-(4-phenylphenyl)-2-[3-[9-(3-phenylphenyl)carbazol-4-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 154010550
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
18-[4-(2-naphthalen-1-yl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 137421854
12-[3-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 130334120
12-[4-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-a]carbazole
CID 130334115
4-phenyl-2-[2-[2-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489942
4-[9-[2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-4-yl]-9-phenylcarbazole
CID 174273676

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[2-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-phenyl-2-[2-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine (CID 130333572) is 4-phenyl-2-[2-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-phenyl-2-[2-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-phenyl-2-[2-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3-n3c4ccccc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)nc3sc4ccccc4c23)cc1.
What is the InChIKey of 4-phenyl-2-[2-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is DTIYDKUXIPMSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4S/c1-3-15-29(16-4-1)43-42-35-22-10-14-26-40(35)51-46(42)48-45(47-43)34-21-9-13-25-38(34)50-36-23-11-7-19-31(36)32-27-28-39-41(44(32)50)33-20-8-12-24-37(33)49(39)30-17-5-2-6-18-30/h1-28H.
What are the key properties of 4-phenyl-2-[2-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine?
4-phenyl-2-[2-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 668.83 g/mol, XLogP of 12.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-2-[2-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 130333572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).