2-benzo[b]carbazol-5-yl-8-phenyl-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine

C50H30N4S — CID 146392233

IUPAC2-benzo[b]carbazol-5-yl-8-phenyl-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc3sc4c(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)nc(-n5c6ccccc6c6cc7ccccc7cc65)nc4c3c2)cc1
InChIInChI=1S/C50H30N4S/c1-3-13-31(14-4-1)34-24-26-46-41(28-34)48-49(55-46)47(35-23-25-39-37-19-9-11-21-42(37)53(44(39)30-35)36-17-5-2-6-18-36)51-50(52-48)54-43-22-12-10-20-38(43)40-27-32-15-7-8-16-33(32)29-45(40)54/h1-30H
InChIKeyODQKTXZCPIVAGZ-UHFFFAOYSA-N
MW718.89 g/mol
LogP13.53
Rot. Bonds4

About 2-benzo[b]carbazol-5-yl-8-phenyl-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine

2-benzo[b]carbazol-5-yl-8-phenyl-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 146392233) has the molecular formula C50H30N4S and a molecular weight of 718.89 g/mol. Its IUPAC name is 2-benzo[b]carbazol-5-yl-8-phenyl-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-benzo[b]carbazol-5-yl-8-phenyl-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID146392233
Molecular FormulaC50H30N4S
Molecular Weight718.89 g/mol
Exact Mass718.22
IUPAC Name2-benzo[b]carbazol-5-yl-8-phenyl-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc3sc4c(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)nc(-n5c6ccccc6c6cc7ccccc7cc65)nc4c3c2)cc1
InChIInChI=1S/C50H30N4S/c1-3-13-31(14-4-1)34-24-26-46-41(28-34)48-49(55-46)47(35-23-25-39-37-19-9-11-21-42(37)53(44(39)30-35)36-17-5-2-6-18-36)51-50(52-48)54-43-22-12-10-20-38(43)40-27-32-15-7-8-16-33(32)29-45(40)54/h1-30H
InChIKeyODQKTXZCPIVAGZ-UHFFFAOYSA-N
XLogP13.53
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.89
LogP ≤ 513.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

15-phenyl-13-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
CID 129128914
2-carbazol-9-yl-4-[3-(2-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 177271578
2-benzo[b]carbazol-5-yl-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146391616
2-carbazol-9-yl-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 139551257
15-phenyl-13-(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)-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
CID 170371570
4-phenyl-2-[2-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine;4-phenyl-2-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine;4-phenyl-2-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 158384659
15-phenyl-13-(5-phenylindolo[3,2-b]carbazol-11-yl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
CID 170371904
2-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 162473143
2-benzo[b]carbazol-5-yl-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146391980
2,4-diphenyl-8-[4-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142550977
16-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene
CID 126718641
2-(11-phenylindolo[2,3-a]carbazol-12-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 134369832

Frequently Asked Questions

What is the IUPAC name of 2-benzo[b]carbazol-5-yl-8-phenyl-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-benzo[b]carbazol-5-yl-8-phenyl-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 146392233) is 2-benzo[b]carbazol-5-yl-8-phenyl-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-benzo[b]carbazol-5-yl-8-phenyl-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-benzo[b]carbazol-5-yl-8-phenyl-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc3sc4c(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)nc(-n5c6ccccc6c6cc7ccccc7cc65)nc4c3c2)cc1.
What is the InChIKey of 2-benzo[b]carbazol-5-yl-8-phenyl-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is ODQKTXZCPIVAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4S/c1-3-13-31(14-4-1)34-24-26-46-41(28-34)48-49(55-46)47(35-23-25-39-37-19-9-11-21-42(37)53(44(39)30-35)36-17-5-2-6-18-36)51-50(52-48)54-43-22-12-10-20-38(43)40-27-32-15-7-8-16-33(32)29-45(40)54/h1-30H.
What are the key properties of 2-benzo[b]carbazol-5-yl-8-phenyl-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine?
2-benzo[b]carbazol-5-yl-8-phenyl-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 718.89 g/mol, XLogP of 13.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzo[b]carbazol-5-yl-8-phenyl-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 146392233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).