3-[8-[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]-9-phenylcarbazole

C49H33Cl2N3 — CID 147929350

IUPAC3-[8-[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]-9-phenylcarbazole
SMILESClc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(C3CCc4ccccc4-c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc43)n2)cc1
InChIInChI=1S/C49H33Cl2N3/c50-36-21-14-32(15-22-36)45-30-46(33-16-23-37(51)24-17-33)53-49(52-45)42-26-18-31-8-4-5-11-39(31)40-25-19-34(28-43(40)42)35-20-27-48-44(29-35)41-12-6-7-13-47(41)54(48)38-9-2-1-3-10-38/h1-17,19-25,27-30,42H,18,26H2
InChIKeyIJOKGBLPGCPPBD-UHFFFAOYSA-N
MW734.73 g/mol
LogP13.63
Rot. Bonds5

About 3-[8-[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]-9-phenylcarbazole

3-[8-[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]-9-phenylcarbazole (PubChem CID 147929350) has the molecular formula C49H33Cl2N3 and a molecular weight of 734.73 g/mol. Its IUPAC name is 3-[8-[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[8-[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]-9-phenylcarbazole
PubChem CID147929350
Molecular FormulaC49H33Cl2N3
Molecular Weight734.73 g/mol
Exact Mass733.21
IUPAC Name3-[8-[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]-9-phenylcarbazole
SMILESClc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(C3CCc4ccccc4-c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc43)n2)cc1
InChIInChI=1S/C49H33Cl2N3/c50-36-21-14-32(15-22-36)45-30-46(33-16-23-37(51)24-17-33)53-49(52-45)42-26-18-31-8-4-5-11-39(31)40-25-19-34(28-43(40)42)35-20-27-48-44(29-35)41-12-6-7-13-47(41)54(48)38-9-2-1-3-10-38/h1-17,19-25,27-30,42H,18,26H2
InChIKeyIJOKGBLPGCPPBD-UHFFFAOYSA-N
XLogP13.63
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.73
LogP ≤ 513.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[8-[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]-9-phenylcarbazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-[4-(8-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaenyl)phenyl]-3-triphenylen-2-ylcarbazole
CID 131969711
3-(4-chlorophenyl)-9-phenylcarbazole
CID 59365524
3-(2,6-diphenyl-4-pyridinyl)-9-phenylcarbazole
CID 70934573
3-[9-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 158332871
3-(6,9-diphenylcarbazol-3-yl)-9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylcarbazole;9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 161143744
3-(18-chloro-10-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaenyl)-9-phenylcarbazole
CID 146886402
9-phenyl-3-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-1-yl]phenyl]carbazole
CID 167237307
3-[5-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9H-fluoren-3-yl]-9-phenylcarbazole
CID 154618893
3-[9-[4-(4,6-diphenyl-2-pyridinyl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 71286913
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]carbazole
CID 140923164
9-phenyl-3-[4-[7'-[4-(9-phenylcarbazol-3-yl)phenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]phenyl]carbazole
CID 58987327
14-phenyl-20-(9-phenylcarbazol-3-yl)-4,10-diazapentacyclo[11.9.0.03,11.04,9.017,22]docosa-1,3(11),5,7,9,12,17(22),18,20-nonaene
CID 146300888

Frequently Asked Questions

What is the IUPAC name of 3-[8-[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]-9-phenylcarbazole?
The IUPAC name of 3-[8-[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]-9-phenylcarbazole (CID 147929350) is 3-[8-[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]-9-phenylcarbazole.
What is the SMILES notation for 3-[8-[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]-9-phenylcarbazole?
The canonical SMILES for 3-[8-[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]-9-phenylcarbazole is Clc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(C3CCc4ccccc4-c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc43)n2)cc1.
What is the InChIKey of 3-[8-[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]-9-phenylcarbazole?
The InChIKey is IJOKGBLPGCPPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33Cl2N3/c50-36-21-14-32(15-22-36)45-30-46(33-16-23-37(51)24-17-33)53-49(52-45)42-26-18-31-8-4-5-11-39(31)40-25-19-34(28-43(40)42)35-20-27-48-44(29-35)41-12-6-7-13-47(41)54(48)38-9-2-1-3-10-38/h1-17,19-25,27-30,42H,18,26H2.
What are the key properties of 3-[8-[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]-9-phenylcarbazole?
3-[8-[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]-9-phenylcarbazole has a molecular weight of 734.73 g/mol, XLogP of 13.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-[4,6-bis(4-chlorophenyl)pyrimidin-2-yl]-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]-9-phenylcarbazole is sourced from PubChem (CID 147929350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).