4-carbazol-9-yl-8-chloro-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-carbazol-9-yl-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine

C62H44BClN6O2S2 — CID 161065030

IUPAC4-carbazol-9-yl-8-chloro-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-carbazol-9-yl-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESCC1(C)OB(c2ccc3sc4c(-n5c6ccccc6c6ccccc65)nc(-c5ccccc5)nc4c3c2)OC1(C)C.Clc1ccc2sc3c(-n4c5ccccc5c5ccccc54)nc(-c4ccccc4)nc3c2c1
InChIInChI=1S/C34H28BN3O2S.C28H16ClN3S/c1-33(2)34(3,4)40-35(39-33)22-18-19-28-25(20-22)29-30(41-28)32(37-31(36-29)21-12-6-5-7-13-21)38-26-16-10-8-14-23(26)24-15-9-11-17-27(24)38;29-18-14-15-24-21(16-18)25-26(33-24)28(31-27(30-25)17-8-2-1-3-9-17)32-22-12-6-4-10-19(22)20-11-5-7-13-23(20)32/h5-20H,1-4H3;1-16H
InChIKeyUDXGUIYIMBNWGN-UHFFFAOYSA-N
MW1015.47 g/mol
LogP16.17
Rot. Bonds5

About 4-carbazol-9-yl-8-chloro-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-carbazol-9-yl-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine

4-carbazol-9-yl-8-chloro-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-carbazol-9-yl-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 161065030) has the molecular formula C62H44BClN6O2S2 and a molecular weight of 1015.47 g/mol. Its IUPAC name is 4-carbazol-9-yl-8-chloro-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-carbazol-9-yl-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-carbazol-9-yl-8-chloro-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-carbazol-9-yl-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID161065030
Molecular FormulaC62H44BClN6O2S2
Molecular Weight1015.47 g/mol
Exact Mass1014.27
IUPAC Name4-carbazol-9-yl-8-chloro-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-carbazol-9-yl-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESCC1(C)OB(c2ccc3sc4c(-n5c6ccccc6c6ccccc65)nc(-c5ccccc5)nc4c3c2)OC1(C)C.Clc1ccc2sc3c(-n4c5ccccc5c5ccccc54)nc(-c4ccccc4)nc3c2c1
InChIInChI=1S/C34H28BN3O2S.C28H16ClN3S/c1-33(2)34(3,4)40-35(39-33)22-18-19-28-25(20-22)29-30(41-28)32(37-31(36-29)21-12-6-5-7-13-21)38-26-16-10-8-14-23(26)24-15-9-11-17-27(24)38;29-18-14-15-24-21(16-18)25-26(33-24)28(31-27(30-25)17-8-2-1-3-9-17)32-22-12-6-4-10-19(22)20-11-5-7-13-23(20)32/h5-20H,1-4H3;1-16H
InChIKeyUDXGUIYIMBNWGN-UHFFFAOYSA-N
XLogP16.17
TPSA79.88 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.47
LogP ≤ 516.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-carbazol-9-yl-8-chloro-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-carbazol-9-yl-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine with MolForge

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Related Compounds

4-carbazol-9-yl-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 156628608
4-carbazol-9-yl-6-chloro-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-carbazol-9-yl-2-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 160610173
4-carbazol-9-yl-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 139551093
2,4-diphenyl-6-[3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzothiophen-4-yl]phenyl]-1,3,5-triazine
CID 158014089
2-chloro-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 161003612
4-chloro-[1]benzothiolo[3,2-d]pyrimidin-2-amine;palladium;4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine;9-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;tetrakis(triphenylphosphane)
CID 157284034
4-carbazol-9-yl-2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118232334
4-carbazol-9-yl-2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118232332
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 145257430
2-chloro-4,6-diphenyl-1,3,5-triazine;9-[2-chloro-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole;9-[2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole;iodomethane
CID 160784748
9-(4,6-diphenyl-2-pyridinyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 139270302
2-(8-chlorodibenzofuran-3-yl)-4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazine;2-dibenzofuran-2-yl-4-phenyl-6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-3-yl]-1,3,5-triazine;methane
CID 162009781

Frequently Asked Questions

What is the IUPAC name of 4-carbazol-9-yl-8-chloro-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-carbazol-9-yl-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-carbazol-9-yl-8-chloro-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-carbazol-9-yl-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 161065030) is 4-carbazol-9-yl-8-chloro-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-carbazol-9-yl-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-carbazol-9-yl-8-chloro-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-carbazol-9-yl-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-carbazol-9-yl-8-chloro-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-carbazol-9-yl-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine is CC1(C)OB(c2ccc3sc4c(-n5c6ccccc6c6ccccc65)nc(-c5ccccc5)nc4c3c2)OC1(C)C.Clc1ccc2sc3c(-n4c5ccccc5c5ccccc54)nc(-c4ccccc4)nc3c2c1.
What is the InChIKey of 4-carbazol-9-yl-8-chloro-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-carbazol-9-yl-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is UDXGUIYIMBNWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28BN3O2S.C28H16ClN3S/c1-33(2)34(3,4)40-35(39-33)22-18-19-28-25(20-22)29-30(41-28)32(37-31(36-29)21-12-6-5-7-13-21)38-26-16-10-8-14-23(26)24-15-9-11-17-27(24)38;29-18-14-15-24-21(16-18)25-26(33-24)28(31-27(30-25)17-8-2-1-3-9-17)32-22-12-6-4-10-19(22)20-11-5-7-13-23(20)32/h5-20H,1-4H3;1-16H.
What are the key properties of 4-carbazol-9-yl-8-chloro-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-carbazol-9-yl-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine?
4-carbazol-9-yl-8-chloro-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-carbazol-9-yl-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 1015.47 g/mol, XLogP of 16.17, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbazol-9-yl-8-chloro-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-carbazol-9-yl-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 161065030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).