2-(4-benzo[b]carbazol-5-ylphenyl)-4-(9-phenylcarbazol-3-yl)-1,4-dihydro-[1]benzofuro[3,2-d]pyrimidine

C50H32N4O — CID 137433590

IUPAC2-(4-benzo[b]carbazol-5-ylphenyl)-4-(9-phenylcarbazol-3-yl)-1,4-dihydro-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-n2c3ccccc3c3cc(C4N=C(c5ccc(-n6c7ccccc7c7cc8ccccc8cc76)cc5)Nc5c4oc4ccccc54)ccc32)cc1
InChIInChI=1S/C50H32N4O/c1-2-14-35(15-3-1)53-42-19-9-6-16-37(42)40-29-34(24-27-44(40)53)47-49-48(39-18-8-11-21-46(39)55-49)52-50(51-47)31-22-25-36(26-23-31)54-43-20-10-7-17-38(43)41-28-32-12-4-5-13-33(32)30-45(41)54/h1-30,47H,(H,51,52)
InChIKeyPZJRHFVNEPNTOQ-UHFFFAOYSA-N
MW704.83 g/mol
LogP12.74
Rot. Bonds4

About 2-(4-benzo[b]carbazol-5-ylphenyl)-4-(9-phenylcarbazol-3-yl)-1,4-dihydro-[1]benzofuro[3,2-d]pyrimidine

2-(4-benzo[b]carbazol-5-ylphenyl)-4-(9-phenylcarbazol-3-yl)-1,4-dihydro-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 137433590) has the molecular formula C50H32N4O and a molecular weight of 704.83 g/mol. Its IUPAC name is 2-(4-benzo[b]carbazol-5-ylphenyl)-4-(9-phenylcarbazol-3-yl)-1,4-dihydro-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(4-benzo[b]carbazol-5-ylphenyl)-4-(9-phenylcarbazol-3-yl)-1,4-dihydro-[1]benzofuro[3,2-d]pyrimidine
PubChem CID137433590
Molecular FormulaC50H32N4O
Molecular Weight704.83 g/mol
Exact Mass704.26
IUPAC Name2-(4-benzo[b]carbazol-5-ylphenyl)-4-(9-phenylcarbazol-3-yl)-1,4-dihydro-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-n2c3ccccc3c3cc(C4N=C(c5ccc(-n6c7ccccc7c7cc8ccccc8cc76)cc5)Nc5c4oc4ccccc54)ccc32)cc1
InChIInChI=1S/C50H32N4O/c1-2-14-35(15-3-1)53-42-19-9-6-16-37(42)40-29-34(24-27-44(40)53)47-49-48(39-18-8-11-21-46(39)55-49)52-50(51-47)31-22-25-36(26-23-31)54-43-20-10-7-17-38(43)41-28-32-12-4-5-13-33(32)30-45(41)54/h1-30,47H,(H,51,52)
InChIKeyPZJRHFVNEPNTOQ-UHFFFAOYSA-N
XLogP12.74
TPSA47.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.83
LogP ≤ 512.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzo[b]carbazol-5-yl-4-(4-phenylphenyl)-1,4-dihydro-[1]benzofuro[3,2-d]pyrimidine
CID 166945382
5-[3-(4-naphtho[1,2-b][1]benzofuran-8-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 166915890
2,5-bis(9-phenylcarbazol-3-yl)benzo[b]carbazole
CID 148676628
2-(9-phenylcarbazol-1-yl)-4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-1,4-dihydro-[1]benzofuro[3,2-d]pyrimidine
CID 142592711
11-[3-(5-phenylbenzo[b]carbazol-2-yl)carbazol-9-yl]-[1]benzofuro[3,2-b]quinoline
CID 138661428
5-dibenzofuran-3-yl-2-(6,9-diphenylcarbazol-3-yl)benzo[b]carbazole
CID 167243403
2-(22-phenyl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-12-yl)-1,3-benzoxazole
CID 118502072
5-[4-[4,6-bis(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-3-dibenzofuran-2-ylphenyl]benzo[b]carbazole
CID 155430650
5-[2-dibenzofuran-1-yl-4-[2-phenyl-6-(2-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]benzo[b]carbazole
CID 155474982
3-[4-(3-methyl-3,4-dihydrodibenzofuran-4-yl)-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 130180744
3-[9-[4-(1-benzofuran-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 70659036
5-[1-[4-(9-phenylcarbazol-3-yl)-2-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]benzo[b]carbazole
CID 166699587

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzo[b]carbazol-5-ylphenyl)-4-(9-phenylcarbazol-3-yl)-1,4-dihydro-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-(4-benzo[b]carbazol-5-ylphenyl)-4-(9-phenylcarbazol-3-yl)-1,4-dihydro-[1]benzofuro[3,2-d]pyrimidine (CID 137433590) is 2-(4-benzo[b]carbazol-5-ylphenyl)-4-(9-phenylcarbazol-3-yl)-1,4-dihydro-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-(4-benzo[b]carbazol-5-ylphenyl)-4-(9-phenylcarbazol-3-yl)-1,4-dihydro-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-(4-benzo[b]carbazol-5-ylphenyl)-4-(9-phenylcarbazol-3-yl)-1,4-dihydro-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-n2c3ccccc3c3cc(C4N=C(c5ccc(-n6c7ccccc7c7cc8ccccc8cc76)cc5)Nc5c4oc4ccccc54)ccc32)cc1.
What is the InChIKey of 2-(4-benzo[b]carbazol-5-ylphenyl)-4-(9-phenylcarbazol-3-yl)-1,4-dihydro-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is PZJRHFVNEPNTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N4O/c1-2-14-35(15-3-1)53-42-19-9-6-16-37(42)40-29-34(24-27-44(40)53)47-49-48(39-18-8-11-21-46(39)55-49)52-50(51-47)31-22-25-36(26-23-31)54-43-20-10-7-17-38(43)41-28-32-12-4-5-13-33(32)30-45(41)54/h1-30,47H,(H,51,52).
What are the key properties of 2-(4-benzo[b]carbazol-5-ylphenyl)-4-(9-phenylcarbazol-3-yl)-1,4-dihydro-[1]benzofuro[3,2-d]pyrimidine?
2-(4-benzo[b]carbazol-5-ylphenyl)-4-(9-phenylcarbazol-3-yl)-1,4-dihydro-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 704.83 g/mol, XLogP of 12.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzo[b]carbazol-5-ylphenyl)-4-(9-phenylcarbazol-3-yl)-1,4-dihydro-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 137433590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).