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

C48H33N3O — CID 146281079

IUPAC4-[4-(3,6-dimethylcarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1c(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc3c2oc2ccccc23)cc1-c1ccccc1
InChIInChI=1S/C48H33N3O/c1-30-22-24-41-39(26-30)40-27-31(2)23-25-42(40)51(41)46-37(32-14-6-3-7-15-32)28-35(29-38(46)33-16-8-4-9-17-33)44-47-45(36-20-12-13-21-43(36)52-47)50-48(49-44)34-18-10-5-11-19-34/h3-29H,1-2H3
InChIKeyUKCBLZPQVYVVNM-UHFFFAOYSA-N
MW667.81 g/mol
LogP12.76
Rot. Bonds5

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

4-[4-(3,6-dimethylcarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 146281079) has the molecular formula C48H33N3O and a molecular weight of 667.81 g/mol. Its IUPAC name is 4-[4-(3,6-dimethylcarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(3,6-dimethylcarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID146281079
Molecular FormulaC48H33N3O
Molecular Weight667.81 g/mol
Exact Mass667.26
IUPAC Name4-[4-(3,6-dimethylcarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1c(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc3c2oc2ccccc23)cc1-c1ccccc1
InChIInChI=1S/C48H33N3O/c1-30-22-24-41-39(26-30)40-27-31(2)23-25-42(40)51(41)46-37(32-14-6-3-7-15-32)28-35(29-38(46)33-16-8-4-9-17-33)44-47-45(36-20-12-13-21-43(36)52-47)50-48(49-44)34-18-10-5-11-19-34/h3-29H,1-2H3
InChIKeyUKCBLZPQVYVVNM-UHFFFAOYSA-N
XLogP12.76
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.81
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]-3,5-diphenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 146281158
5-[2,6-diphenyl-4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 146281129
4-[3,5-diphenyl-4-(1,2,7,8-tetraphenylcarbazol-9-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 146281165
4-[4-[3-(9H-fluoren-9-yl)-6-isocyanocarbazol-9-yl]-3,5-diphenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 176740731
4-[4-(3,6-diphenylcarbazol-9-yl)-3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 168784432
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]-3-methylcarbazole
CID 158199307
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
4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 163455374
9-[2,6-bis(4-phenylphenyl)-4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3,6-diphenylcarbazole;9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]-3,6-diphenylcarbazole;9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis(4-phenylphenyl)phenyl]-3,6-diphenylcarbazole;9-[4-(4,6-diphenylpyrimidin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]-3,6-diphenylcarbazole;2-phenyl-4-[4-(3-phenylcarbazol-9-yl)-3,5-bis(4-phenylphenyl)phenyl]-[1]benzofuro[3,2-d]pyrimidine;2-phenyl-4-[4-(3-phenylcarbazol-9-yl)-3,5-bis(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 159618847
5-[2,6-diphenyl-4-(2-phenyl-8,9-dihydro-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 168783937
4-phenyl-2-[4-[4-[4-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489670
2-phenyl-4-[4-[4-[4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]phenyl]phenyl]-[1]benzofuro[3,2-d]pyrimidine
CID 122489508

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,6-dimethylcarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-[4-(3,6-dimethylcarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine (CID 146281079) is 4-[4-(3,6-dimethylcarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-[4-(3,6-dimethylcarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-[4-(3,6-dimethylcarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1c(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc3c2oc2ccccc23)cc1-c1ccccc1.
What is the InChIKey of 4-[4-(3,6-dimethylcarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is UKCBLZPQVYVVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33N3O/c1-30-22-24-41-39(26-30)40-27-31(2)23-25-42(40)51(41)46-37(32-14-6-3-7-15-32)28-35(29-38(46)33-16-8-4-9-17-33)44-47-45(36-20-12-13-21-43(36)52-47)50-48(49-44)34-18-10-5-11-19-34/h3-29H,1-2H3.
What are the key properties of 4-[4-(3,6-dimethylcarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine?
4-[4-(3,6-dimethylcarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 667.81 g/mol, XLogP of 12.76, 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-dimethylcarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 146281079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).