12-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzofuro[2,3-a]carbazole

C44H33N3O — CID 88556566

IUPAC12-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzofuro[2,3-a]carbazole
SMILESC1=CCCC(C2=CC=C(c3nc(C4C=CC(n5c6ccccc6c6ccc7c8ccccc8oc7c65)=CC4)nc4ccccc34)CC2)=C1
InChIInChI=1S/C44H33N3O/c1-2-10-28(11-3-1)29-18-20-30(21-19-29)41-37-14-4-7-15-38(37)45-44(46-41)31-22-24-32(25-23-31)47-39-16-8-5-12-33(39)35-26-27-36-34-13-6-9-17-40(34)48-43(36)42(35)47/h1-2,4-10,12-18,20,22,24-27,31H,3,11,19,21,23H2
InChIKeyQSKKDAHKXVLODN-UHFFFAOYSA-N
MW619.77 g/mol
LogP11.60
Rot. Bonds4

About 12-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzofuro[2,3-a]carbazole

12-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzofuro[2,3-a]carbazole (PubChem CID 88556566) has the molecular formula C44H33N3O and a molecular weight of 619.77 g/mol. Its IUPAC name is 12-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

Compound Name12-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzofuro[2,3-a]carbazole
PubChem CID88556566
Molecular FormulaC44H33N3O
Molecular Weight619.77 g/mol
Exact Mass619.26
IUPAC Name12-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzofuro[2,3-a]carbazole
SMILESC1=CCCC(C2=CC=C(c3nc(C4C=CC(n5c6ccccc6c6ccc7c8ccccc8oc7c65)=CC4)nc4ccccc34)CC2)=C1
InChIInChI=1S/C44H33N3O/c1-2-10-28(11-3-1)29-18-20-30(21-19-29)41-37-14-4-7-15-38(37)45-44(46-41)31-22-24-32(25-23-31)47-39-16-8-5-12-33(39)35-26-27-36-34-13-6-9-17-40(34)48-43(36)42(35)47/h1-2,4-10,12-18,20,22,24-27,31H,3,11,19,21,23H2
InChIKeyQSKKDAHKXVLODN-UHFFFAOYSA-N
XLogP11.60
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.77
LogP ≤ 511.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzofuro[2,3-a]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzofuro[2,3-a]carbazole?
The IUPAC name of 12-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzofuro[2,3-a]carbazole (CID 88556566) is 12-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzofuro[2,3-a]carbazole.
What is the SMILES notation for 12-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzofuro[2,3-a]carbazole?
The canonical SMILES for 12-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzofuro[2,3-a]carbazole is C1=CCCC(C2=CC=C(c3nc(C4C=CC(n5c6ccccc6c6ccc7c8ccccc8oc7c65)=CC4)nc4ccccc34)CC2)=C1.
What is the InChIKey of 12-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzofuro[2,3-a]carbazole?
The InChIKey is QSKKDAHKXVLODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33N3O/c1-2-10-28(11-3-1)29-18-20-30(21-19-29)41-37-14-4-7-15-38(37)45-44(46-41)31-22-24-32(25-23-31)47-39-16-8-5-12-33(39)35-26-27-36-34-13-6-9-17-40(34)48-43(36)42(35)47/h1-2,4-10,12-18,20,22,24-27,31H,3,11,19,21,23H2.
What are the key properties of 12-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzofuro[2,3-a]carbazole?
12-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzofuro[2,3-a]carbazole has a molecular weight of 619.77 g/mol, XLogP of 11.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-[4-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)quinazolin-2-yl]cyclohexa-1,5-dien-1-yl]-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 88556566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).