2-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]carbazole

C53H31N5S — CID 123538848

IUPAC2-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]carbazole
SMILES[C-]#[N+]c1cccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccc6sc7ccccc7c6c5)cc43)n2)c1
InChIInChI=1S/C53H31N5S/c1-54-37-15-11-14-36(28-37)46-32-45(33-12-3-2-4-13-33)55-53(56-46)58-48-20-9-5-16-39(48)41-25-22-35(30-50(41)58)34-23-26-49-43(29-34)40-17-6-8-19-47(40)57(49)38-24-27-52-44(31-38)42-18-7-10-21-51(42)59-52/h2-32H
InChIKeyBZTHKFZPWVEKBA-UHFFFAOYSA-N
MW769.93 g/mol
LogP14.59
Rot. Bonds5

About 2-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]carbazole

2-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]carbazole (PubChem CID 123538848) has the molecular formula C53H31N5S and a molecular weight of 769.93 g/mol. Its IUPAC name is 2-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]carbazole.

Molecular Properties

Compound Name2-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]carbazole
PubChem CID123538848
Molecular FormulaC53H31N5S
Molecular Weight769.93 g/mol
Exact Mass769.23
IUPAC Name2-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]carbazole
SMILES[C-]#[N+]c1cccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccc6sc7ccccc7c6c5)cc43)n2)c1
InChIInChI=1S/C53H31N5S/c1-54-37-15-11-14-36(28-37)46-32-45(33-12-3-2-4-13-33)55-53(56-46)58-48-20-9-5-16-39(48)41-25-22-35(30-50(41)58)34-23-26-49-43(29-34)40-17-6-8-19-47(40)57(49)38-24-27-52-44(31-38)42-18-7-10-21-51(42)59-52/h2-32H
InChIKeyBZTHKFZPWVEKBA-UHFFFAOYSA-N
XLogP14.59
TPSA40.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.93
LogP ≤ 514.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-dibenzothiophen-2-yl-9-[3-[2-(2-dibenzothiophen-2-ylcarbazol-9-yl)-6-[3-(3,5-diphenylphenyl)phenyl]pyrimidin-4-yl]phenyl]carbazole
CID 134236738
9-dibenzothiophen-2-yl-2-[4-phenyl-6-[3-(4-phenylphenyl)phenyl]pyrimidin-2-yl]carbazole
CID 139555195
8-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole
CID 67700869
8-[8-[5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]dibenzothiophen-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole
CID 118503299
3-carbazol-9-yl-9-[4-[4-[2-(3-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]phenyl]carbazole
CID 140779250
9-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-2,7-bis(9-phenylcarbazol-3-yl)carbazole;9-[4-[3-[3,6-bis(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-6-phenylpyrimidin-2-yl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 160629026
2-(9-phenylcarbazol-3-yl)-9-[4-phenyl-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]carbazole
CID 121444219
11-(4-dibenzothiophen-3-yl-6-phenylpyrimidin-2-yl)-5-phenylindolo[3,2-b]carbazole
CID 118154634
3-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-triphenylen-2-ylcarbazole
CID 88559249
2-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 58511118
11-dibenzothiophen-2-yl-12-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]indolo[2,3-a]carbazole
CID 121385337
3-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-(4,6-diphenylpyrimidin-2-yl)carbazole;3-(9-dibenzothiophen-4-ylcarbazol-3-yl)-9-(4,6-diphenylpyrimidin-2-yl)carbazole;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-c]carbazole
CID 160758433

Frequently Asked Questions

What is the IUPAC name of 2-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]carbazole?
The IUPAC name of 2-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]carbazole (CID 123538848) is 2-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]carbazole.
What is the SMILES notation for 2-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]carbazole?
The canonical SMILES for 2-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]carbazole is [C-]#[N+]c1cccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccc6sc7ccccc7c6c5)cc43)n2)c1.
What is the InChIKey of 2-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]carbazole?
The InChIKey is BZTHKFZPWVEKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N5S/c1-54-37-15-11-14-36(28-37)46-32-45(33-12-3-2-4-13-33)55-53(56-46)58-48-20-9-5-16-39(48)41-25-22-35(30-50(41)58)34-23-26-49-43(29-34)40-17-6-8-19-47(40)57(49)38-24-27-52-44(31-38)42-18-7-10-21-51(42)59-52/h2-32H.
What are the key properties of 2-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]carbazole?
2-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]carbazole has a molecular weight of 769.93 g/mol, XLogP of 14.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-dibenzothiophen-2-ylcarbazol-3-yl)-9-[4-(3-isocyanophenyl)-6-phenylpyrimidin-2-yl]carbazole is sourced from PubChem (CID 123538848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).