4-[4-(3,6-diisocyanocarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C48H27N5S — CID 153301165

IUPAC4-[4-(3,6-diisocyanocarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILES[C-]#[N+]c1ccc2c(c1)c1cc([N+]#[C-])ccc1n2-c1c(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc3c2sc2ccccc23)cc1-c1ccccc1
InChIInChI=1S/C48H27N5S/c1-49-34-22-24-41-39(28-34)40-29-35(50-2)23-25-42(40)53(41)46-37(30-14-6-3-7-15-30)26-33(27-38(46)31-16-8-4-9-17-31)44-47-45(36-20-12-13-21-43(36)54-47)52-48(51-44)32-18-10-5-11-19-32/h3-29H
InChIKeyZQGZSDSBCVGLRH-UHFFFAOYSA-N
MW705.85 g/mol
LogP13.71
Rot. Bonds5

About 4-[4-(3,6-diisocyanocarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine

4-[4-(3,6-diisocyanocarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 153301165) has the molecular formula C48H27N5S and a molecular weight of 705.85 g/mol. Its IUPAC name is 4-[4-(3,6-diisocyanocarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(3,6-diisocyanocarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID153301165
Molecular FormulaC48H27N5S
Molecular Weight705.85 g/mol
Exact Mass705.20
IUPAC Name4-[4-(3,6-diisocyanocarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILES[C-]#[N+]c1ccc2c(c1)c1cc([N+]#[C-])ccc1n2-c1c(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc3c2sc2ccccc23)cc1-c1ccccc1
InChIInChI=1S/C48H27N5S/c1-49-34-22-24-41-39(28-34)40-29-35(50-2)23-25-42(40)53(41)46-37(30-14-6-3-7-15-30)26-33(27-38(46)31-16-8-4-9-17-31)44-47-45(36-20-12-13-21-43(36)54-47)52-48(51-44)32-18-10-5-11-19-32/h3-29H
InChIKeyZQGZSDSBCVGLRH-UHFFFAOYSA-N
XLogP13.71
TPSA39.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.85
LogP ≤ 513.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-carbazol-9-ylcarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146281216
4-[3,5-diphenyl-4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146280402
4-[3,5-diphenyl-4-(1,3,6-tritert-butylcarbazol-9-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146280712
9-[4-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-3-isocyanocarbazole
CID 153301136
4-[4-[3,5-di(carbazol-9-yl)carbazol-9-yl]-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146280738
4-[4-(3,6-ditert-butylcarbazol-9-yl)-3-phenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 140903068
4-[4-[2-carbazol-9-yl-7-(9H-fluoren-9-yl)-3,6-diphenylcarbazol-9-yl]-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 167401762
4-[4-(2-carbazol-9-yl-6-phenylcarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[4-(3-carbazol-9-yl-5-phenylcarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[4-(6-carbazol-9-yl-2-phenylcarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 165109642
24-[2,6-diphenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-11-phenyl-15-oxa-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene
CID 146280907
9-[2,6-bis(4-tert-butylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-diphenylcarbazole;4-[3,5-diphenyl-4-(3-phenylcarbazol-9-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine;4-[3,5-diphenyl-4-(3-phenylcarbazol-9-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 165034753
12-[2-(cyclobutadienyl)-6-phenyl-4-(2-phenyl-[1]benzothiolo[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 166739343
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-phenylcarbazol-9-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 162780993

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,6-diisocyanocarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-[4-(3,6-diisocyanocarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 153301165) is 4-[4-(3,6-diisocyanocarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-[4-(3,6-diisocyanocarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-[4-(3,6-diisocyanocarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine is [C-]#[N+]c1ccc2c(c1)c1cc([N+]#[C-])ccc1n2-c1c(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc3c2sc2ccccc23)cc1-c1ccccc1.
What is the InChIKey of 4-[4-(3,6-diisocyanocarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is ZQGZSDSBCVGLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N5S/c1-49-34-22-24-41-39(28-34)40-29-35(50-2)23-25-42(40)53(41)46-37(30-14-6-3-7-15-30)26-33(27-38(46)31-16-8-4-9-17-31)44-47-45(36-20-12-13-21-43(36)54-47)52-48(51-44)32-18-10-5-11-19-32/h3-29H.
What are the key properties of 4-[4-(3,6-diisocyanocarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
4-[4-(3,6-diisocyanocarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 705.85 g/mol, XLogP of 13.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,6-diisocyanocarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 153301165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).