4-benzo[b]carbazol-5-yl-4-methyl-2-(9-phenylcarbazol-3-yl)-7-pyridin-2-yl-3H-[1]benzofuro[3,2-d]pyrimidine

C50H33N5O — CID 166945375

IUPAC4-benzo[b]carbazol-5-yl-4-methyl-2-(9-phenylcarbazol-3-yl)-7-pyridin-2-yl-3H-[1]benzofuro[3,2-d]pyrimidine
SMILESCC1(n2c3ccccc3c3cc4ccccc4cc32)NC(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)=Nc2c1oc1cc(-c3ccccn3)ccc21
InChIInChI=1S/C50H33N5O/c1-50(55-44-21-10-8-18-37(44)40-27-31-13-5-6-14-32(31)29-45(40)55)48-47(38-24-22-33(30-46(38)56-48)41-19-11-12-26-51-41)52-49(53-50)34-23-25-43-39(28-34)36-17-7-9-20-42(36)54(43)35-15-3-2-4-16-35/h2-30H,1H3,(H,52,53)
InChIKeyHVXAEZUBIVFZPG-UHFFFAOYSA-N
MW719.85 g/mol
LogP12.26
Rot. Bonds4

About 4-benzo[b]carbazol-5-yl-4-methyl-2-(9-phenylcarbazol-3-yl)-7-pyridin-2-yl-3H-[1]benzofuro[3,2-d]pyrimidine

4-benzo[b]carbazol-5-yl-4-methyl-2-(9-phenylcarbazol-3-yl)-7-pyridin-2-yl-3H-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 166945375) has the molecular formula C50H33N5O and a molecular weight of 719.85 g/mol. Its IUPAC name is 4-benzo[b]carbazol-5-yl-4-methyl-2-(9-phenylcarbazol-3-yl)-7-pyridin-2-yl-3H-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-benzo[b]carbazol-5-yl-4-methyl-2-(9-phenylcarbazol-3-yl)-7-pyridin-2-yl-3H-[1]benzofuro[3,2-d]pyrimidine
PubChem CID166945375
Molecular FormulaC50H33N5O
Molecular Weight719.85 g/mol
Exact Mass719.27
IUPAC Name4-benzo[b]carbazol-5-yl-4-methyl-2-(9-phenylcarbazol-3-yl)-7-pyridin-2-yl-3H-[1]benzofuro[3,2-d]pyrimidine
SMILESCC1(n2c3ccccc3c3cc4ccccc4cc32)NC(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)=Nc2c1oc1cc(-c3ccccn3)ccc21
InChIInChI=1S/C50H33N5O/c1-50(55-44-21-10-8-18-37(44)40-27-31-13-5-6-14-32(31)29-45(40)55)48-47(38-24-22-33(30-46(38)56-48)41-19-11-12-26-51-41)52-49(53-50)34-23-25-43-39(28-34)36-17-7-9-20-42(36)54(43)35-15-3-2-4-16-35/h2-30H,1H3,(H,52,53)
InChIKeyHVXAEZUBIVFZPG-UHFFFAOYSA-N
XLogP12.26
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.85
LogP ≤ 512.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 153423283
3-(9-phenylcarbazol-3-yl)-9-(4-pyridin-2-ylphenyl)carbazole
CID 118967167
5,7-diphenyl-2,10-dipyridin-2-ylindolo[2,3-b]carbazole
CID 130417472
9-phenyl-3-(2-phenyl-6-pyridin-2-ylpyrimidin-4-yl)carbazole
CID 67952723
11-phenyl-3-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)-[1]benzofuro[3,2-b]carbazole
CID 163616329
9-phenyl-3-[7-(9-phenylcarbazol-3-yl)dibenzofuran-3-yl]carbazole
CID 118565554
3-(2-pyridin-2-ylphenyl)-9-[7-[3-(2-pyridin-2-ylphenyl)carbazol-9-yl]dibenzofuran-3-yl]carbazole
CID 123136164
9-(3-carbazol-9-ylphenyl)-3-(3-pyridin-2-ylphenyl)carbazole
CID 71277989
9-phenyl-3-[6-(9-phenylcarbazol-3-yl)-2-pyridinyl]carbazole
CID 58750690
3-(9-phenylcarbazol-3-yl)-9-[4-[6-(4-phenylphenyl)-2-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 176826323
9-(3-carbazol-9-ylphenyl)-3-(3-pyridin-2-ylphenyl)carbazole;ethane
CID 144541414
9-phenyl-2-pyridin-2-yl-6-[3-[2-(3-pyridin-2-ylphenyl)phenyl]phenyl]carbazole
CID 140814524

Frequently Asked Questions

What is the IUPAC name of 4-benzo[b]carbazol-5-yl-4-methyl-2-(9-phenylcarbazol-3-yl)-7-pyridin-2-yl-3H-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-benzo[b]carbazol-5-yl-4-methyl-2-(9-phenylcarbazol-3-yl)-7-pyridin-2-yl-3H-[1]benzofuro[3,2-d]pyrimidine (CID 166945375) is 4-benzo[b]carbazol-5-yl-4-methyl-2-(9-phenylcarbazol-3-yl)-7-pyridin-2-yl-3H-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-benzo[b]carbazol-5-yl-4-methyl-2-(9-phenylcarbazol-3-yl)-7-pyridin-2-yl-3H-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-benzo[b]carbazol-5-yl-4-methyl-2-(9-phenylcarbazol-3-yl)-7-pyridin-2-yl-3H-[1]benzofuro[3,2-d]pyrimidine is CC1(n2c3ccccc3c3cc4ccccc4cc32)NC(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)=Nc2c1oc1cc(-c3ccccn3)ccc21.
What is the InChIKey of 4-benzo[b]carbazol-5-yl-4-methyl-2-(9-phenylcarbazol-3-yl)-7-pyridin-2-yl-3H-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is HVXAEZUBIVFZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N5O/c1-50(55-44-21-10-8-18-37(44)40-27-31-13-5-6-14-32(31)29-45(40)55)48-47(38-24-22-33(30-46(38)56-48)41-19-11-12-26-51-41)52-49(53-50)34-23-25-43-39(28-34)36-17-7-9-20-42(36)54(43)35-15-3-2-4-16-35/h2-30H,1H3,(H,52,53).
What are the key properties of 4-benzo[b]carbazol-5-yl-4-methyl-2-(9-phenylcarbazol-3-yl)-7-pyridin-2-yl-3H-[1]benzofuro[3,2-d]pyrimidine?
4-benzo[b]carbazol-5-yl-4-methyl-2-(9-phenylcarbazol-3-yl)-7-pyridin-2-yl-3H-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 719.85 g/mol, XLogP of 12.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzo[b]carbazol-5-yl-4-methyl-2-(9-phenylcarbazol-3-yl)-7-pyridin-2-yl-3H-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 166945375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).