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

C114H77BCl3N9O2S3 — CID 157404500

IUPAC2-chloro-4-[3-(9-phenylcarbazol-4-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2,4-dichloro-[1]benzothiolo[2,3-d]pyrimidine;2-phenyl-4-[3-(9-phenylcarbazol-4-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;9-phenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
SMILESCC1(C)OB(c2cccc(-c3cccc4c3c3ccccc3n4-c3ccccc3)c2)OC1(C)C.Clc1nc(-c2cccc(-c3cccc4c3c3ccccc3n4-c3ccccc3)c2)c2c(n1)sc1ccccc12.Clc1nc(Cl)c2c(n1)sc1ccccc12.c1ccc(-c2nc(-c3cccc(-c4cccc5c4c4ccccc4n5-c4ccccc4)c3)c3c(n2)sc2ccccc23)cc1
InChIInChI=1S/C40H25N3S.C34H20ClN3S.C30H28BNO2.C10H4Cl2N2S/c1-3-13-26(14-4-1)39-41-38(37-32-20-8-10-24-35(32)44-40(37)42-39)28-16-11-15-27(25-28)30-21-12-23-34-36(30)31-19-7-9-22-33(31)43(34)29-17-5-2-6-18-29;35-34-36-32(31-26-15-5-7-19-29(26)39-33(31)37-34)22-11-8-10-21(20-22)24-16-9-18-28-30(24)25-14-4-6-17-27(25)38(28)23-12-2-1-3-13-23;1-29(2)30(3,4)34-31(33-29)22-13-10-12-21(20-22)24-17-11-19-27-28(24)25-16-8-9-18-26(25)32(27)23-14-6-5-7-15-23;11-8-7-5-3-1-2-4-6(5)15-9(7)14-10(12)13-8/h1-25H;1-20H;5-20H,1-4H3;1-4H
InChIKeyBNOHJTLCEIJIOU-UHFFFAOYSA-N
MW1818.30 g/mol
LogP31.77
Rot. Bonds10

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

2-chloro-4-[3-(9-phenylcarbazol-4-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2,4-dichloro-[1]benzothiolo[2,3-d]pyrimidine;2-phenyl-4-[3-(9-phenylcarbazol-4-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;9-phenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole (PubChem CID 157404500) has the molecular formula C114H77BCl3N9O2S3 and a molecular weight of 1818.30 g/mol. Its IUPAC name is 2-chloro-4-[3-(9-phenylcarbazol-4-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2,4-dichloro-[1]benzothiolo[2,3-d]pyrimidine;2-phenyl-4-[3-(9-phenylcarbazol-4-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;9-phenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole.

Molecular Properties

Compound Name2-chloro-4-[3-(9-phenylcarbazol-4-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2,4-dichloro-[1]benzothiolo[2,3-d]pyrimidine;2-phenyl-4-[3-(9-phenylcarbazol-4-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;9-phenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
PubChem CID157404500
Molecular FormulaC114H77BCl3N9O2S3
Molecular Weight1818.30 g/mol
Exact Mass1815.45
IUPAC Name2-chloro-4-[3-(9-phenylcarbazol-4-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2,4-dichloro-[1]benzothiolo[2,3-d]pyrimidine;2-phenyl-4-[3-(9-phenylcarbazol-4-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;9-phenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
SMILESCC1(C)OB(c2cccc(-c3cccc4c3c3ccccc3n4-c3ccccc3)c2)OC1(C)C.Clc1nc(-c2cccc(-c3cccc4c3c3ccccc3n4-c3ccccc3)c2)c2c(n1)sc1ccccc12.Clc1nc(Cl)c2c(n1)sc1ccccc12.c1ccc(-c2nc(-c3cccc(-c4cccc5c4c4ccccc4n5-c4ccccc4)c3)c3c(n2)sc2ccccc23)cc1
InChIInChI=1S/C40H25N3S.C34H20ClN3S.C30H28BNO2.C10H4Cl2N2S/c1-3-13-26(14-4-1)39-41-38(37-32-20-8-10-24-35(32)44-40(37)42-39)28-16-11-15-27(25-28)30-21-12-23-34-36(30)31-19-7-9-22-33(31)43(34)29-17-5-2-6-18-29;35-34-36-32(31-26-15-5-7-19-29(26)39-33(31)37-34)22-11-8-10-21(20-22)24-16-9-18-28-30(24)25-14-4-6-17-27(25)38(28)23-12-2-1-3-13-23;1-29(2)30(3,4)34-31(33-29)22-13-10-12-21(20-22)24-17-11-19-27-28(24)25-16-8-9-18-26(25)32(27)23-14-6-5-7-15-23;11-8-7-5-3-1-2-4-6(5)15-9(7)14-10(12)13-8/h1-25H;1-20H;5-20H,1-4H3;1-4H
InChIKeyBNOHJTLCEIJIOU-UHFFFAOYSA-N
XLogP31.77
TPSA110.59 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001818.30
LogP ≤ 531.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

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Related Compounds

4-(4-phenylphenyl)-2-[3-[9-(3-phenylphenyl)carbazol-4-yl]phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 154010550
2-chloro-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine
CID 118551561
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-chloro-2-phenyl-[1]benzofuro[2,3-d]pyrimidine;2-chloro-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine;4-chloro-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-d]pyrimidine;4-chloro-2-thianthren-2-yl-[1]benzothiolo[2,3-d]pyrimidine
CID 159884146
4-[3-[8-(4-tert-butylphenyl)naphthalen-1-yl]phenyl]-2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 177283109
2-phenyl-4-[3-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 130334070
24-[3-(2-chloro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-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 130222700
2-chloro-4-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-dichloro-[1]benzothiolo[3,2-d]pyrimidine;phenylboronic acid;2-phenyl-4-[3-(3-triphenylen-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4,4,5,5-tetramethyl-2-[3-(3-triphenylen-2-ylphenyl)phenyl]-1,3,2-dioxaborolane
CID 158496324
4-[4-(14,14-dimethyl-9-azapentacyclo[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]-2-phenyl-[1]benzothiolo[2,3-d]pyrimidine;14-[3-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;14-[3-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 162102241
9-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)carbazole;9-[4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]carbazole;4,4,5,5-tetramethyl-2-(9-phenyldibenzofuran-3-yl)-1,3,2-dioxaborolane
CID 160743240
4-phenyl-2-[2-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine
CID 130333572
4-[3-[4-dibenzothiophen-3-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-phenylcarbazole
CID 146572660

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(9-phenylcarbazol-4-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2,4-dichloro-[1]benzothiolo[2,3-d]pyrimidine;2-phenyl-4-[3-(9-phenylcarbazol-4-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;9-phenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
The IUPAC name of 2-chloro-4-[3-(9-phenylcarbazol-4-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2,4-dichloro-[1]benzothiolo[2,3-d]pyrimidine;2-phenyl-4-[3-(9-phenylcarbazol-4-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;9-phenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole (CID 157404500) is 2-chloro-4-[3-(9-phenylcarbazol-4-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2,4-dichloro-[1]benzothiolo[2,3-d]pyrimidine;2-phenyl-4-[3-(9-phenylcarbazol-4-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;9-phenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole.
What is the SMILES notation for 2-chloro-4-[3-(9-phenylcarbazol-4-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2,4-dichloro-[1]benzothiolo[2,3-d]pyrimidine;2-phenyl-4-[3-(9-phenylcarbazol-4-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;9-phenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
The canonical SMILES for 2-chloro-4-[3-(9-phenylcarbazol-4-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2,4-dichloro-[1]benzothiolo[2,3-d]pyrimidine;2-phenyl-4-[3-(9-phenylcarbazol-4-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;9-phenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole is CC1(C)OB(c2cccc(-c3cccc4c3c3ccccc3n4-c3ccccc3)c2)OC1(C)C.Clc1nc(-c2cccc(-c3cccc4c3c3ccccc3n4-c3ccccc3)c2)c2c(n1)sc1ccccc12.Clc1nc(Cl)c2c(n1)sc1ccccc12.c1ccc(-c2nc(-c3cccc(-c4cccc5c4c4ccccc4n5-c4ccccc4)c3)c3c(n2)sc2ccccc23)cc1.
What is the InChIKey of 2-chloro-4-[3-(9-phenylcarbazol-4-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2,4-dichloro-[1]benzothiolo[2,3-d]pyrimidine;2-phenyl-4-[3-(9-phenylcarbazol-4-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;9-phenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
The InChIKey is BNOHJTLCEIJIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N3S.C34H20ClN3S.C30H28BNO2.C10H4Cl2N2S/c1-3-13-26(14-4-1)39-41-38(37-32-20-8-10-24-35(32)44-40(37)42-39)28-16-11-15-27(25-28)30-21-12-23-34-36(30)31-19-7-9-22-33(31)43(34)29-17-5-2-6-18-29;35-34-36-32(31-26-15-5-7-19-29(26)39-33(31)37-34)22-11-8-10-21(20-22)24-16-9-18-28-30(24)25-14-4-6-17-27(25)38(28)23-12-2-1-3-13-23;1-29(2)30(3,4)34-31(33-29)22-13-10-12-21(20-22)24-17-11-19-27-28(24)25-16-8-9-18-26(25)32(27)23-14-6-5-7-15-23;11-8-7-5-3-1-2-4-6(5)15-9(7)14-10(12)13-8/h1-25H;1-20H;5-20H,1-4H3;1-4H.
What are the key properties of 2-chloro-4-[3-(9-phenylcarbazol-4-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2,4-dichloro-[1]benzothiolo[2,3-d]pyrimidine;2-phenyl-4-[3-(9-phenylcarbazol-4-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;9-phenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole?
2-chloro-4-[3-(9-phenylcarbazol-4-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2,4-dichloro-[1]benzothiolo[2,3-d]pyrimidine;2-phenyl-4-[3-(9-phenylcarbazol-4-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;9-phenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole has a molecular weight of 1818.30 g/mol, XLogP of 31.77, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(9-phenylcarbazol-4-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;2,4-dichloro-[1]benzothiolo[2,3-d]pyrimidine;2-phenyl-4-[3-(9-phenylcarbazol-4-yl)phenyl]-[1]benzothiolo[2,3-d]pyrimidine;9-phenyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole is sourced from PubChem (CID 157404500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).