2-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]phenyl]-5-phenyl-7a,8,9,12a-tetrahydro-[1]benzofuro[3,2-c]carbazole

C50H39N3O — CID 87287235

About 2-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]phenyl]-5-phenyl-7a,8,9,12a-tetrahydro-[1]benzofuro[3,2-c]carbazole

2-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]phenyl]-5-phenyl-7a,8,9,12a-tetrahydro-[1]benzofuro[3,2-c]carbazole (PubChem CID 87287235) has the molecular formula C50H39N3O and a molecular weight of 697.88 g/mol. Its IUPAC name is 2-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]phenyl]-5-phenyl-7a,8,9,12a-tetrahydro-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

• Compound Name: 2-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]phenyl]-5-phenyl-7a,8,9,12a-tetrahydro-[1]benzofuro[3,2-c]carbazole
• PubChem CID: 87287235
• Molecular Formula: C50H39N3O
• Molecular Weight: 697.88 g/mol
• Exact Mass: 697.31
• IUPAC Name: 2-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]phenyl]-5-phenyl-7a,8,9,12a-tetrahydro-[1]benzofuro[3,2-c]carbazole
• SMILES: C1=CCCC(C2=CC=C(c3nc(-c4ccc(-c5ccc6c(c5)c5c(n6-c6ccccc6)C=CC6C7=C(C=CCC7)OC56)cc4)nc4ccccc34)CC2)=C1
• InChI: InChI=1S/C50H39N3O/c1-3-11-32(12-4-1)33-19-23-35(24-20-33)48-41-16-7-9-17-43(41)51-50(52-48)36-25-21-34(22-26-36)37-27-29-44-42(31-37)47-45(53(44)38-13-5-2-6-14-38)30-28-40-39-15-8-10-18-46(39)54-49(40)47/h1-3,5-7,9-11,13-14,16-19,21-23,25-31,40,49H,4,8,12,15,20,24H2
• InChIKey: SRORWMGZFBCBJU-UHFFFAOYSA-N
• XLogP: 12.61
• TPSA: 39.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.88
LogP ≤ 5	12.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]phenyl]-5-phenyl-7a,8,9,12a-tetrahydro-[1]benzofuro[3,2-c]carbazole?

The IUPAC name of 2-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]phenyl]-5-phenyl-7a,8,9,12a-tetrahydro-[1]benzofuro[3,2-c]carbazole (CID 87287235) is 2-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]phenyl]-5-phenyl-7a,8,9,12a-tetrahydro-[1]benzofuro[3,2-c]carbazole.

What is the SMILES notation for 2-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]phenyl]-5-phenyl-7a,8,9,12a-tetrahydro-[1]benzofuro[3,2-c]carbazole?

The canonical SMILES for 2-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]phenyl]-5-phenyl-7a,8,9,12a-tetrahydro-[1]benzofuro[3,2-c]carbazole is C1=CCCC(C2=CC=C(c3nc(-c4ccc(-c5ccc6c(c5)c5c(n6-c6ccccc6)C=CC6C7=C(C=CCC7)OC56)cc4)nc4ccccc34)CC2)=C1.

What is the InChIKey of 2-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]phenyl]-5-phenyl-7a,8,9,12a-tetrahydro-[1]benzofuro[3,2-c]carbazole?

The InChIKey is SRORWMGZFBCBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H39N3O/c1-3-11-32(12-4-1)33-19-23-35(24-20-33)48-41-16-7-9-17-43(41)51-50(52-48)36-25-21-34(22-26-36)37-27-29-44-42(31-37)47-45(53(44)38-13-5-2-6-14-38)30-28-40-39-15-8-10-18-46(39)54-49(40)47/h1-3,5-7,9-11,13-14,16-19,21-23,25-31,40,49H,4,8,12,15,20,24H2.

What are the key properties of 2-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]phenyl]-5-phenyl-7a,8,9,12a-tetrahydro-[1]benzofuro[3,2-c]carbazole?

2-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]phenyl]-5-phenyl-7a,8,9,12a-tetrahydro-[1]benzofuro[3,2-c]carbazole has a molecular weight of 697.88 g/mol, XLogP of 12.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]phenyl]-5-phenyl-7a,8,9,12a-tetrahydro-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 87287235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).