2-[3-(6-carbazol-9-yl-9-phenylcarbazol-4-yl)phenyl]-4-phenyl-6,7-dihydro-[1]benzothiolo[3,2-d]pyrimidine

C52H34N4S — CID 123844288

IUPAC2-[3-(6-carbazol-9-yl-9-phenylcarbazol-4-yl)phenyl]-4-phenyl-6,7-dihydro-[1]benzothiolo[3,2-d]pyrimidine
SMILESC1=Cc2c(sc3c(-c4ccccc4)nc(-c4cccc(-c5cccc6c5c5cc(-n7c8ccccc8c8ccccc87)ccc5n6-c5ccccc5)c4)nc23)CC1
InChIInChI=1S/C52H34N4S/c1-3-15-33(16-4-1)49-51-50(41-23-9-12-28-47(41)57-51)54-52(53-49)35-18-13-17-34(31-35)38-24-14-27-46-48(38)42-32-37(29-30-45(42)55(46)36-19-5-2-6-20-36)56-43-25-10-7-21-39(43)40-22-8-11-26-44(40)56/h1-11,13-27,29-32H,12,28H2
InChIKeyBVJAKJWJSBCXDL-UHFFFAOYSA-N
MW746.94 g/mol
LogP13.85
Rot. Bonds5

About 2-[3-(6-carbazol-9-yl-9-phenylcarbazol-4-yl)phenyl]-4-phenyl-6,7-dihydro-[1]benzothiolo[3,2-d]pyrimidine

2-[3-(6-carbazol-9-yl-9-phenylcarbazol-4-yl)phenyl]-4-phenyl-6,7-dihydro-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 123844288) has the molecular formula C52H34N4S and a molecular weight of 746.94 g/mol. Its IUPAC name is 2-[3-(6-carbazol-9-yl-9-phenylcarbazol-4-yl)phenyl]-4-phenyl-6,7-dihydro-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[3-(6-carbazol-9-yl-9-phenylcarbazol-4-yl)phenyl]-4-phenyl-6,7-dihydro-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID123844288
Molecular FormulaC52H34N4S
Molecular Weight746.94 g/mol
Exact Mass746.25
IUPAC Name2-[3-(6-carbazol-9-yl-9-phenylcarbazol-4-yl)phenyl]-4-phenyl-6,7-dihydro-[1]benzothiolo[3,2-d]pyrimidine
SMILESC1=Cc2c(sc3c(-c4ccccc4)nc(-c4cccc(-c5cccc6c5c5cc(-n7c8ccccc8c8ccccc87)ccc5n6-c5ccccc5)c4)nc23)CC1
InChIInChI=1S/C52H34N4S/c1-3-15-33(16-4-1)49-51-50(41-23-9-12-28-47(41)57-51)54-52(53-49)35-18-13-17-34(31-35)38-24-14-27-46-48(38)42-32-37(29-30-45(42)55(46)36-19-5-2-6-20-36)56-43-25-10-7-21-39(43)40-22-8-11-26-44(40)56/h1-11,13-27,29-32H,12,28H2
InChIKeyBVJAKJWJSBCXDL-UHFFFAOYSA-N
XLogP13.85
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.94
LogP ≤ 513.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(6,9-diphenylcarbazol-3-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 158148517
2-[3-(6,9-diphenylcarbazol-3-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-[9-(3-phenylphenyl)carbazol-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 163783705
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
4-[3-[3-(6,9-diphenylcarbazol-4-yl)phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(9-phenylcarbazol-4-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 158095257
2,4-diphenyl-8-[3-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-8-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-8-[3-(9-phenylcarbazol-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 161329775
2-[3-(5,9-diphenylcarbazol-4-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118232323
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-5-(9-phenylcarbazol-3-yl)carbazole
CID 134597683
7-(6,7-dihydrodibenzothiophen-2-yl)-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 163755377
2-(3-carbazol-9-ylphenyl)-4-[3-(8-phenylnaphthalen-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 177283104
5-(4-phenylphenyl)-10,11-dihydro-[1]benzothiolo[3,2-c]carbazole
CID 144884862
4-(6,9-diphenylcarbazol-4-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118232328
5-[3-[4,6-bis[3-(3,5-diphenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3,9-diphenylcarbazole
CID 129265295

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-carbazol-9-yl-9-phenylcarbazol-4-yl)phenyl]-4-phenyl-6,7-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-[3-(6-carbazol-9-yl-9-phenylcarbazol-4-yl)phenyl]-4-phenyl-6,7-dihydro-[1]benzothiolo[3,2-d]pyrimidine (CID 123844288) is 2-[3-(6-carbazol-9-yl-9-phenylcarbazol-4-yl)phenyl]-4-phenyl-6,7-dihydro-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-[3-(6-carbazol-9-yl-9-phenylcarbazol-4-yl)phenyl]-4-phenyl-6,7-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-[3-(6-carbazol-9-yl-9-phenylcarbazol-4-yl)phenyl]-4-phenyl-6,7-dihydro-[1]benzothiolo[3,2-d]pyrimidine is C1=Cc2c(sc3c(-c4ccccc4)nc(-c4cccc(-c5cccc6c5c5cc(-n7c8ccccc8c8ccccc87)ccc5n6-c5ccccc5)c4)nc23)CC1.
What is the InChIKey of 2-[3-(6-carbazol-9-yl-9-phenylcarbazol-4-yl)phenyl]-4-phenyl-6,7-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is BVJAKJWJSBCXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N4S/c1-3-15-33(16-4-1)49-51-50(41-23-9-12-28-47(41)57-51)54-52(53-49)35-18-13-17-34(31-35)38-24-14-27-46-48(38)42-32-37(29-30-45(42)55(46)36-19-5-2-6-20-36)56-43-25-10-7-21-39(43)40-22-8-11-26-44(40)56/h1-11,13-27,29-32H,12,28H2.
What are the key properties of 2-[3-(6-carbazol-9-yl-9-phenylcarbazol-4-yl)phenyl]-4-phenyl-6,7-dihydro-[1]benzothiolo[3,2-d]pyrimidine?
2-[3-(6-carbazol-9-yl-9-phenylcarbazol-4-yl)phenyl]-4-phenyl-6,7-dihydro-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 746.94 g/mol, XLogP of 13.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-carbazol-9-yl-9-phenylcarbazol-4-yl)phenyl]-4-phenyl-6,7-dihydro-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 123844288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).