5-cyclohexa-1,3-dien-1-yl-7-[4-(4-fluorocyclohexa-1,5-dien-1-yl)quinazolin-2-yl]-10-(9-phenyl-5,6-dihydrocarbazol-3-yl)benzo[c]carbazole

C54H39FN4 — CID 66807685

IUPAC5-cyclohexa-1,3-dien-1-yl-7-[4-(4-fluorocyclohexa-1,5-dien-1-yl)quinazolin-2-yl]-10-(9-phenyl-5,6-dihydrocarbazol-3-yl)benzo[c]carbazole
SMILESFC1C=CC(c2nc(-n3c4ccc(-c5ccc6c(c5)c5c(n6-c6ccccc6)C=CCC5)cc4c4c5ccccc5c(C5=CC=CCC5)cc43)nc3ccccc23)=CC1
InChIInChI=1S/C54H39FN4/c55-38-27-23-35(24-28-38)53-43-20-9-11-21-47(43)56-54(57-53)59-50-30-26-37(32-46(50)52-42-19-8-7-17-40(42)44(33-51(52)59)34-13-3-1-4-14-34)36-25-29-49-45(31-36)41-18-10-12-22-48(41)58(49)39-15-5-2-6-16-39/h1-3,5-9,11-13,15-17,19-27,29-33,38H,4,10,14,18,28H2
InChIKeyKJLKKNWYVNMCEN-UHFFFAOYSA-N
MW762.93 g/mol
LogP13.87
Rot. Bonds5

About 5-cyclohexa-1,3-dien-1-yl-7-[4-(4-fluorocyclohexa-1,5-dien-1-yl)quinazolin-2-yl]-10-(9-phenyl-5,6-dihydrocarbazol-3-yl)benzo[c]carbazole

5-cyclohexa-1,3-dien-1-yl-7-[4-(4-fluorocyclohexa-1,5-dien-1-yl)quinazolin-2-yl]-10-(9-phenyl-5,6-dihydrocarbazol-3-yl)benzo[c]carbazole (PubChem CID 66807685) has the molecular formula C54H39FN4 and a molecular weight of 762.93 g/mol. Its IUPAC name is 5-cyclohexa-1,3-dien-1-yl-7-[4-(4-fluorocyclohexa-1,5-dien-1-yl)quinazolin-2-yl]-10-(9-phenyl-5,6-dihydrocarbazol-3-yl)benzo[c]carbazole.

Molecular Properties

Compound Name5-cyclohexa-1,3-dien-1-yl-7-[4-(4-fluorocyclohexa-1,5-dien-1-yl)quinazolin-2-yl]-10-(9-phenyl-5,6-dihydrocarbazol-3-yl)benzo[c]carbazole
PubChem CID66807685
Molecular FormulaC54H39FN4
Molecular Weight762.93 g/mol
Exact Mass762.32
IUPAC Name5-cyclohexa-1,3-dien-1-yl-7-[4-(4-fluorocyclohexa-1,5-dien-1-yl)quinazolin-2-yl]-10-(9-phenyl-5,6-dihydrocarbazol-3-yl)benzo[c]carbazole
SMILESFC1C=CC(c2nc(-n3c4ccc(-c5ccc6c(c5)c5c(n6-c6ccccc6)C=CCC5)cc4c4c5ccccc5c(C5=CC=CCC5)cc43)nc3ccccc23)=CC1
InChIInChI=1S/C54H39FN4/c55-38-27-23-35(24-28-38)53-43-20-9-11-21-47(43)56-54(57-53)59-50-30-26-37(32-46(50)52-42-19-8-7-17-40(42)44(33-51(52)59)34-13-3-1-4-14-34)36-25-29-49-45(31-36)41-18-10-12-22-48(41)58(49)39-15-5-2-6-16-39/h1-3,5-9,11-13,15-17,19-27,29-33,38H,4,10,14,18,28H2
InChIKeyKJLKKNWYVNMCEN-UHFFFAOYSA-N
XLogP13.87
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.93
LogP ≤ 513.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexa-1,3-dien-1-yl-7-[4-(4-fluorocyclohexa-1,5-dien-1-yl)quinazolin-2-yl]-10-(9-phenyl-5,6-dihydrocarbazol-3-yl)benzo[c]carbazole?
The IUPAC name of 5-cyclohexa-1,3-dien-1-yl-7-[4-(4-fluorocyclohexa-1,5-dien-1-yl)quinazolin-2-yl]-10-(9-phenyl-5,6-dihydrocarbazol-3-yl)benzo[c]carbazole (CID 66807685) is 5-cyclohexa-1,3-dien-1-yl-7-[4-(4-fluorocyclohexa-1,5-dien-1-yl)quinazolin-2-yl]-10-(9-phenyl-5,6-dihydrocarbazol-3-yl)benzo[c]carbazole.
What is the SMILES notation for 5-cyclohexa-1,3-dien-1-yl-7-[4-(4-fluorocyclohexa-1,5-dien-1-yl)quinazolin-2-yl]-10-(9-phenyl-5,6-dihydrocarbazol-3-yl)benzo[c]carbazole?
The canonical SMILES for 5-cyclohexa-1,3-dien-1-yl-7-[4-(4-fluorocyclohexa-1,5-dien-1-yl)quinazolin-2-yl]-10-(9-phenyl-5,6-dihydrocarbazol-3-yl)benzo[c]carbazole is FC1C=CC(c2nc(-n3c4ccc(-c5ccc6c(c5)c5c(n6-c6ccccc6)C=CCC5)cc4c4c5ccccc5c(C5=CC=CCC5)cc43)nc3ccccc23)=CC1.
What is the InChIKey of 5-cyclohexa-1,3-dien-1-yl-7-[4-(4-fluorocyclohexa-1,5-dien-1-yl)quinazolin-2-yl]-10-(9-phenyl-5,6-dihydrocarbazol-3-yl)benzo[c]carbazole?
The InChIKey is KJLKKNWYVNMCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39FN4/c55-38-27-23-35(24-28-38)53-43-20-9-11-21-47(43)56-54(57-53)59-50-30-26-37(32-46(50)52-42-19-8-7-17-40(42)44(33-51(52)59)34-13-3-1-4-14-34)36-25-29-49-45(31-36)41-18-10-12-22-48(41)58(49)39-15-5-2-6-16-39/h1-3,5-9,11-13,15-17,19-27,29-33,38H,4,10,14,18,28H2.
What are the key properties of 5-cyclohexa-1,3-dien-1-yl-7-[4-(4-fluorocyclohexa-1,5-dien-1-yl)quinazolin-2-yl]-10-(9-phenyl-5,6-dihydrocarbazol-3-yl)benzo[c]carbazole?
5-cyclohexa-1,3-dien-1-yl-7-[4-(4-fluorocyclohexa-1,5-dien-1-yl)quinazolin-2-yl]-10-(9-phenyl-5,6-dihydrocarbazol-3-yl)benzo[c]carbazole has a molecular weight of 762.93 g/mol, XLogP of 13.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexa-1,3-dien-1-yl-7-[4-(4-fluorocyclohexa-1,5-dien-1-yl)quinazolin-2-yl]-10-(9-phenyl-5,6-dihydrocarbazol-3-yl)benzo[c]carbazole is sourced from PubChem (CID 66807685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).