2-[9-(4-hexa-2,4-dien-2-ylphenyl)carbazol-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine

C40H29N3O — CID 123736087

IUPAC2-[9-(4-hexa-2,4-dien-2-ylphenyl)carbazol-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESCC=CC=C(C)c1ccc(-n2c3ccccc3c3cc(-c4nc(-c5ccccc5)c5oc6ccccc6c5n4)ccc32)cc1
InChIInChI=1S/C40H29N3O/c1-3-4-12-26(2)27-19-22-30(23-20-27)43-34-17-10-8-15-31(34)33-25-29(21-24-35(33)43)40-41-37(28-13-6-5-7-14-28)39-38(42-40)32-16-9-11-18-36(32)44-39/h3-25H,1-2H3
InChIKeyLEOHJLJFQMWRHM-UHFFFAOYSA-N
MW567.69 g/mol
LogP10.79
Rot. Bonds5

About 2-[9-(4-hexa-2,4-dien-2-ylphenyl)carbazol-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine

2-[9-(4-hexa-2,4-dien-2-ylphenyl)carbazol-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 123736087) has the molecular formula C40H29N3O and a molecular weight of 567.69 g/mol. Its IUPAC name is 2-[9-(4-hexa-2,4-dien-2-ylphenyl)carbazol-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-[9-(4-hexa-2,4-dien-2-ylphenyl)carbazol-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID123736087
Molecular FormulaC40H29N3O
Molecular Weight567.69 g/mol
Exact Mass567.23
IUPAC Name2-[9-(4-hexa-2,4-dien-2-ylphenyl)carbazol-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
SMILESCC=CC=C(C)c1ccc(-n2c3ccccc3c3cc(-c4nc(-c5ccccc5)c5oc6ccccc6c5n4)ccc32)cc1
InChIInChI=1S/C40H29N3O/c1-3-4-12-26(2)27-19-22-30(23-20-27)43-34-17-10-8-15-31(34)33-25-29(21-24-35(33)43)40-41-37(28-13-6-5-7-14-28)39-38(42-40)32-16-9-11-18-36(32)44-39/h3-25H,1-2H3
InChIKeyLEOHJLJFQMWRHM-UHFFFAOYSA-N
XLogP10.79
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.69
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
4-[3-(6-carbazol-9-yl-9-phenylcarbazol-3-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 118232398
4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 142592740
4,8-diphenyl-2-[8-(9-phenylcarbazol-3-yl)dibenzofuran-3-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 167047673
4-(4-dibenzofuran-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 142592678
8-(4-carbazol-9-ylphenyl)-2-phenyl-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 146606368
4-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 130334427
12-[4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]-[1]benzofuro[3,2-a]carbazole
CID 130334385
8-(8-carbazol-9-yldibenzofuran-1-yl)-2,4-diphenyl-[1]benzofuro[3,2-d]pyrimidine
CID 148990639
2-phenyl-4-[8-(9-phenylcarbazol-3-yl)dibenzofuran-1-yl]-8-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 168826463
2-[9-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)carbazol-3-yl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 164569482
4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-2-(9-phenylcarbazol-2-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 142592812

Frequently Asked Questions

What is the IUPAC name of 2-[9-(4-hexa-2,4-dien-2-ylphenyl)carbazol-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-[9-(4-hexa-2,4-dien-2-ylphenyl)carbazol-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine (CID 123736087) is 2-[9-(4-hexa-2,4-dien-2-ylphenyl)carbazol-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-[9-(4-hexa-2,4-dien-2-ylphenyl)carbazol-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-[9-(4-hexa-2,4-dien-2-ylphenyl)carbazol-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine is CC=CC=C(C)c1ccc(-n2c3ccccc3c3cc(-c4nc(-c5ccccc5)c5oc6ccccc6c5n4)ccc32)cc1.
What is the InChIKey of 2-[9-(4-hexa-2,4-dien-2-ylphenyl)carbazol-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is LEOHJLJFQMWRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29N3O/c1-3-4-12-26(2)27-19-22-30(23-20-27)43-34-17-10-8-15-31(34)33-25-29(21-24-35(33)43)40-41-37(28-13-6-5-7-14-28)39-38(42-40)32-16-9-11-18-36(32)44-39/h3-25H,1-2H3.
What are the key properties of 2-[9-(4-hexa-2,4-dien-2-ylphenyl)carbazol-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine?
2-[9-(4-hexa-2,4-dien-2-ylphenyl)carbazol-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 567.69 g/mol, XLogP of 10.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(4-hexa-2,4-dien-2-ylphenyl)carbazol-3-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 123736087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).