2,4-diphenyl-7-(5-phenylindolo[3,2-c]carbazol-12-yl)-[1]benzothiolo[3,2-d]pyrimidine

C46H28N4S — CID 164730465

IUPAC2,4-diphenyl-7-(5-phenylindolo[3,2-c]carbazol-12-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)c3sc4cc(-n5c6ccccc6c6ccc7c(c8ccccc8n7-c7ccccc7)c65)ccc4c3n2)cc1
InChIInChI=1S/C46H28N4S/c1-4-14-29(15-5-1)42-45-43(48-46(47-42)30-16-6-2-7-17-30)36-25-24-32(28-40(36)51-45)50-37-22-12-10-20-33(37)34-26-27-39-41(44(34)50)35-21-11-13-23-38(35)49(39)31-18-8-3-9-19-31/h1-28H
InChIKeyHADNBRRHWDGSTE-UHFFFAOYSA-N
MW668.83 g/mol
LogP12.37
Rot. Bonds4

About 2,4-diphenyl-7-(5-phenylindolo[3,2-c]carbazol-12-yl)-[1]benzothiolo[3,2-d]pyrimidine

2,4-diphenyl-7-(5-phenylindolo[3,2-c]carbazol-12-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 164730465) has the molecular formula C46H28N4S and a molecular weight of 668.83 g/mol. Its IUPAC name is 2,4-diphenyl-7-(5-phenylindolo[3,2-c]carbazol-12-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2,4-diphenyl-7-(5-phenylindolo[3,2-c]carbazol-12-yl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID164730465
Molecular FormulaC46H28N4S
Molecular Weight668.83 g/mol
Exact Mass668.20
IUPAC Name2,4-diphenyl-7-(5-phenylindolo[3,2-c]carbazol-12-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)c3sc4cc(-n5c6ccccc6c6ccc7c(c8ccccc8n7-c7ccccc7)c65)ccc4c3n2)cc1
InChIInChI=1S/C46H28N4S/c1-4-14-29(15-5-1)42-45-43(48-46(47-42)30-16-6-2-7-17-30)36-25-24-32(28-40(36)51-45)50-37-22-12-10-20-33(37)34-26-27-39-41(44(34)50)35-21-11-13-23-38(35)49(39)31-18-8-3-9-19-31/h1-28H
InChIKeyHADNBRRHWDGSTE-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

Analyze 2,4-diphenyl-7-(5-phenylindolo[3,2-c]carbazol-12-yl)-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

2,4-diphenyl-7-(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-d]pyrimidine;2,4-diphenyl-7-(5-phenylindolo[3,2-b]carbazol-11-yl)-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-7-(12-phenylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 165085004
2-(4-carbazol-9-ylphenyl)-4,7-diphenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163953353
12-(2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[2,3-a]carbazole;12-(2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[3,2-a]carbazole;7-(2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[2,3-b]carbazole
CID 165101586
12-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 130333800
12-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 130333843
8-(3-carbazol-9-ylcarbazol-9-yl)-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146606246
4-phenyl-2-[4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 130333899
4-[3,5-diphenyl-4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146280402
2-(9-phenylcarbazol-3-yl)-4-[4-[3-[9-[4-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]carbazol-4-yl]carbazol-9-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 138493475
11-(2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[3,2-b]carbazole;5-(2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidin-7-yl)-[1]benzothiolo[3,2-c]carbazole;14-(2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidin-7-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 165088953
18-[4-[13-(9-phenylcarbazol-3-yl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaen-15-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 130222314
4-phenyl-2-[8-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 158207930

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-7-(5-phenylindolo[3,2-c]carbazol-12-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2,4-diphenyl-7-(5-phenylindolo[3,2-c]carbazol-12-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 164730465) is 2,4-diphenyl-7-(5-phenylindolo[3,2-c]carbazol-12-yl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2,4-diphenyl-7-(5-phenylindolo[3,2-c]carbazol-12-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2,4-diphenyl-7-(5-phenylindolo[3,2-c]carbazol-12-yl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3)c3sc4cc(-n5c6ccccc6c6ccc7c(c8ccccc8n7-c7ccccc7)c65)ccc4c3n2)cc1.
What is the InChIKey of 2,4-diphenyl-7-(5-phenylindolo[3,2-c]carbazol-12-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is HADNBRRHWDGSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4S/c1-4-14-29(15-5-1)42-45-43(48-46(47-42)30-16-6-2-7-17-30)36-25-24-32(28-40(36)51-45)50-37-22-12-10-20-33(37)34-26-27-39-41(44(34)50)35-21-11-13-23-38(35)49(39)31-18-8-3-9-19-31/h1-28H.
What are the key properties of 2,4-diphenyl-7-(5-phenylindolo[3,2-c]carbazol-12-yl)-[1]benzothiolo[3,2-d]pyrimidine?
2,4-diphenyl-7-(5-phenylindolo[3,2-c]carbazol-12-yl)-[1]benzothiolo[3,2-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 2,4-diphenyl-7-(5-phenylindolo[3,2-c]carbazol-12-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 164730465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).