4-(4-phenylphenyl)-2-[3-[9-(3-phenylphenyl)carbazol-4-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine

C52H33N3S — CID 154010550

IUPAC4-(4-phenylphenyl)-2-[3-[9-(3-phenylphenyl)carbazol-4-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4cccc(-c5cccc6c5c5ccccc5n6-c5cccc(-c6ccccc6)c5)c4)nc4sc5ccccc5c34)cc2)cc1
InChIInChI=1S/C52H33N3S/c1-3-14-34(15-4-1)36-28-30-37(31-29-36)50-49-44-23-8-10-27-47(44)56-52(49)54-51(53-50)40-20-11-19-39(32-40)42-24-13-26-46-48(42)43-22-7-9-25-45(43)55(46)41-21-12-18-38(33-41)35-16-5-2-6-17-35/h1-33H
InChIKeyOCSNXHAEONPVIB-UHFFFAOYSA-N
MW731.92 g/mol
LogP14.28
Rot. Bonds6

About 4-(4-phenylphenyl)-2-[3-[9-(3-phenylphenyl)carbazol-4-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine

4-(4-phenylphenyl)-2-[3-[9-(3-phenylphenyl)carbazol-4-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 154010550) has the molecular formula C52H33N3S and a molecular weight of 731.92 g/mol. Its IUPAC name is 4-(4-phenylphenyl)-2-[3-[9-(3-phenylphenyl)carbazol-4-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(4-phenylphenyl)-2-[3-[9-(3-phenylphenyl)carbazol-4-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID154010550
Molecular FormulaC52H33N3S
Molecular Weight731.92 g/mol
Exact Mass731.24
IUPAC Name4-(4-phenylphenyl)-2-[3-[9-(3-phenylphenyl)carbazol-4-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4cccc(-c5cccc6c5c5ccccc5n6-c5cccc(-c6ccccc6)c5)c4)nc4sc5ccccc5c34)cc2)cc1
InChIInChI=1S/C52H33N3S/c1-3-14-34(15-4-1)36-28-30-37(31-29-36)50-49-44-23-8-10-27-47(44)56-52(49)54-51(53-50)40-20-11-19-39(32-40)42-24-13-26-46-48(42)43-22-7-9-25-45(43)55(46)41-21-12-18-38(33-41)35-16-5-2-6-17-35/h1-33H
InChIKeyOCSNXHAEONPVIB-UHFFFAOYSA-N
XLogP14.28
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.92
LogP ≤ 514.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
4-[3-[4-dibenzothiophen-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-phenylcarbazole
CID 146572660
5-[4-[2-(3-carbazol-9-ylphenyl)-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-c]isoquinoline
CID 163531821
2,4-bis[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2-[3-(3-phenylphenyl)phenyl]-4-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;4-[3-(3-phenylphenyl)phenyl]-2-[4-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 158156586
2-[3-(4-phenyl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)phenyl]-4-[3-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122489663
2-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-4,9-diphenylpyrimido[4,5-b]indole;4,9-diphenyl-2-[3-[9-(3-phenylphenyl)carbazol-4-yl]phenyl]pyrimido[4,5-b]indole;4,9-diphenyl-2-[3-[6-phenyl-9-(3-phenylphenyl)carbazol-4-yl]phenyl]pyrimido[4,5-b]indole
CID 158253323
9-dibenzothiophen-2-yl-4-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 139556307
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
9-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-4-phenylcarbazole
CID 146572320
4-phenyl-2-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 122628911
2-phenyl-4-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 130334070
4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 130210674

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylphenyl)-2-[3-[9-(3-phenylphenyl)carbazol-4-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 4-(4-phenylphenyl)-2-[3-[9-(3-phenylphenyl)carbazol-4-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine (CID 154010550) is 4-(4-phenylphenyl)-2-[3-[9-(3-phenylphenyl)carbazol-4-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(4-phenylphenyl)-2-[3-[9-(3-phenylphenyl)carbazol-4-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(4-phenylphenyl)-2-[3-[9-(3-phenylphenyl)carbazol-4-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine is c1ccc(-c2ccc(-c3nc(-c4cccc(-c5cccc6c5c5ccccc5n6-c5cccc(-c6ccccc6)c5)c4)nc4sc5ccccc5c34)cc2)cc1.
What is the InChIKey of 4-(4-phenylphenyl)-2-[3-[9-(3-phenylphenyl)carbazol-4-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is OCSNXHAEONPVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N3S/c1-3-14-34(15-4-1)36-28-30-37(31-29-36)50-49-44-23-8-10-27-47(44)56-52(49)54-51(53-50)40-20-11-19-39(32-40)42-24-13-26-46-48(42)43-22-7-9-25-45(43)55(46)41-21-12-18-38(33-41)35-16-5-2-6-17-35/h1-33H.
What are the key properties of 4-(4-phenylphenyl)-2-[3-[9-(3-phenylphenyl)carbazol-4-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine?
4-(4-phenylphenyl)-2-[3-[9-(3-phenylphenyl)carbazol-4-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 731.92 g/mol, XLogP of 14.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylphenyl)-2-[3-[9-(3-phenylphenyl)carbazol-4-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 154010550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).