2-benzo[a]carbazol-11-yl-4-[4-[8-(3-fluorophenyl)naphthalen-1-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine

C48H28FN3S — CID 177283264

IUPAC2-benzo[a]carbazol-11-yl-4-[4-[8-(3-fluorophenyl)naphthalen-1-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
SMILESFc1cccc(-c2cccc3cccc(-c4ccc(-c5nc(-n6c7ccccc7c7ccc8ccccc8c76)nc6sc7ccccc7c56)cc4)c23)c1
InChIInChI=1S/C48H28FN3S/c49-34-14-7-13-33(28-34)36-19-9-12-31-11-8-18-35(43(31)36)30-22-24-32(25-23-30)45-44-40-17-4-6-21-42(40)53-47(44)51-48(50-45)52-41-20-5-3-16-38(41)39-27-26-29-10-1-2-15-37(29)46(39)52/h1-28H
InChIKeyJGLGWEXCENMMKW-UHFFFAOYSA-N
MW697.84 g/mol
LogP13.39
Rot. Bonds4

About 2-benzo[a]carbazol-11-yl-4-[4-[8-(3-fluorophenyl)naphthalen-1-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine

2-benzo[a]carbazol-11-yl-4-[4-[8-(3-fluorophenyl)naphthalen-1-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine (PubChem CID 177283264) has the molecular formula C48H28FN3S and a molecular weight of 697.84 g/mol. Its IUPAC name is 2-benzo[a]carbazol-11-yl-4-[4-[8-(3-fluorophenyl)naphthalen-1-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-benzo[a]carbazol-11-yl-4-[4-[8-(3-fluorophenyl)naphthalen-1-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
PubChem CID177283264
Molecular FormulaC48H28FN3S
Molecular Weight697.84 g/mol
Exact Mass697.20
IUPAC Name2-benzo[a]carbazol-11-yl-4-[4-[8-(3-fluorophenyl)naphthalen-1-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
SMILESFc1cccc(-c2cccc3cccc(-c4ccc(-c5nc(-n6c7ccccc7c7ccc8ccccc8c76)nc6sc7ccccc7c56)cc4)c23)c1
InChIInChI=1S/C48H28FN3S/c49-34-14-7-13-33(28-34)36-19-9-12-31-11-8-18-35(43(31)36)30-22-24-32(25-23-30)45-44-40-17-4-6-21-42(40)53-47(44)51-48(50-45)52-41-20-5-3-16-38(41)39-27-26-29-10-1-2-15-37(29)46(39)52/h1-28H
InChIKeyJGLGWEXCENMMKW-UHFFFAOYSA-N
XLogP13.39
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.84
LogP ≤ 513.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,8-diazahexacyclo[11.9.2.02,7.09,24.016,23.017,22]tetracosa-2,4,6,9,11,13(24),14,16(23),17,19,21-undecaen-8-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 170381350
2-(3,3-dimethyl-22-aza-3-silahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-22-yl)-4-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 140918067
24-(4-phenanthren-2-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene;24-(4-phenanthren-9-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 158392806
2-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 166003606
4,6-diphenyl-2-[8-(9-phenylcarbazol-4-yl)benzo[a]carbazol-11-yl]thieno[2,3-d]pyrimidine
CID 145380985
4-(4-phenanthren-9-ylphenyl)-2-(10-phenyl-10,15,26-triazaoctacyclo[14.11.0.02,14.03,11.04,9.05,26.019,27.020,25]heptacosa-1(16),2(14),3(11),4(9),5,7,12,17,19(27),20,22,24-dodecaen-15-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 163582210
1-naphtho[2,1-b][1]benzothiol-10-yl-9-(4-phenylquinazolin-2-yl)carbazole
CID 142572129
9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-1-naphtho[2,1-b][1]benzothiol-9-ylcarbazole
CID 142570384
2-(12,21-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.020,28.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,22,24,26,28-tetradecaen-21-yl)-4-naphthalen-2-yl-[1]benzothiolo[2,3-d]pyrimidine
CID 130260138
4-[3-[8-(4-tert-butylphenyl)naphthalen-1-yl]phenyl]-2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 177283109
2-benzo[b]carbazol-5-yl-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 146391616
4-naphthalen-2-yl-2-(5-phenyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2(7),3,5,9,11,13,15(26),16(24),17,19,21-dodecaen-23-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 130259107

Frequently Asked Questions

What is the IUPAC name of 2-benzo[a]carbazol-11-yl-4-[4-[8-(3-fluorophenyl)naphthalen-1-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine?
The IUPAC name of 2-benzo[a]carbazol-11-yl-4-[4-[8-(3-fluorophenyl)naphthalen-1-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine (CID 177283264) is 2-benzo[a]carbazol-11-yl-4-[4-[8-(3-fluorophenyl)naphthalen-1-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-benzo[a]carbazol-11-yl-4-[4-[8-(3-fluorophenyl)naphthalen-1-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine?
The canonical SMILES for 2-benzo[a]carbazol-11-yl-4-[4-[8-(3-fluorophenyl)naphthalen-1-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine is Fc1cccc(-c2cccc3cccc(-c4ccc(-c5nc(-n6c7ccccc7c7ccc8ccccc8c76)nc6sc7ccccc7c56)cc4)c23)c1.
What is the InChIKey of 2-benzo[a]carbazol-11-yl-4-[4-[8-(3-fluorophenyl)naphthalen-1-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine?
The InChIKey is JGLGWEXCENMMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28FN3S/c49-34-14-7-13-33(28-34)36-19-9-12-31-11-8-18-35(43(31)36)30-22-24-32(25-23-30)45-44-40-17-4-6-21-42(40)53-47(44)51-48(50-45)52-41-20-5-3-16-38(41)39-27-26-29-10-1-2-15-37(29)46(39)52/h1-28H.
What are the key properties of 2-benzo[a]carbazol-11-yl-4-[4-[8-(3-fluorophenyl)naphthalen-1-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine?
2-benzo[a]carbazol-11-yl-4-[4-[8-(3-fluorophenyl)naphthalen-1-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine has a molecular weight of 697.84 g/mol, XLogP of 13.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzo[a]carbazol-11-yl-4-[4-[8-(3-fluorophenyl)naphthalen-1-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine is sourced from PubChem (CID 177283264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).