2-[4-[(3E)-hexa-1,3,5-trien-3-yl]benzo[a]anthracen-7-yl]-5-phenylphenanthridin-6-one

C43H29NO — CID 142363169

IUPAC2-[4-[(3E)-hexa-1,3,5-trien-3-yl]benzo[a]anthracen-7-yl]-5-phenylphenanthridin-6-one
SMILESC=C/C=C(\C=C)c1cccc2c1ccc1c(-c3ccc4c(c3)c3ccccc3c(=O)n4-c3ccccc3)c3ccccc3cc12
InChIInChI=1S/C43H29NO/c1-3-13-28(4-2)32-20-12-21-34-36(32)23-24-37-39(34)26-29-14-8-9-17-33(29)42(37)30-22-25-41-40(27-30)35-18-10-11-19-38(35)43(45)44(41)31-15-6-5-7-16-31/h3-27H,1-2H2/b28-13+
InChIKeyUFNAIWRCQHTHIU-XODNFHPESA-N
MW575.71 g/mol
LogP11.03
Rot. Bonds5

About 2-[4-[(3E)-hexa-1,3,5-trien-3-yl]benzo[a]anthracen-7-yl]-5-phenylphenanthridin-6-one

2-[4-[(3E)-hexa-1,3,5-trien-3-yl]benzo[a]anthracen-7-yl]-5-phenylphenanthridin-6-one (PubChem CID 142363169) has the molecular formula C43H29NO and a molecular weight of 575.71 g/mol. Its IUPAC name is 2-[4-[(3E)-hexa-1,3,5-trien-3-yl]benzo[a]anthracen-7-yl]-5-phenylphenanthridin-6-one.

Molecular Properties

Compound Name2-[4-[(3E)-hexa-1,3,5-trien-3-yl]benzo[a]anthracen-7-yl]-5-phenylphenanthridin-6-one
PubChem CID142363169
Molecular FormulaC43H29NO
Molecular Weight575.71 g/mol
Exact Mass575.22
IUPAC Name2-[4-[(3E)-hexa-1,3,5-trien-3-yl]benzo[a]anthracen-7-yl]-5-phenylphenanthridin-6-one
SMILESC=C/C=C(\C=C)c1cccc2c1ccc1c(-c3ccc4c(c3)c3ccccc3c(=O)n4-c3ccccc3)c3ccccc3cc12
InChIInChI=1S/C43H29NO/c1-3-13-28(4-2)32-20-12-21-34-36(32)23-24-37-39(34)26-29-14-8-9-17-33(29)42(37)30-22-25-41-40(27-30)35-18-10-11-19-38(35)43(45)44(41)31-15-6-5-7-16-31/h3-27H,1-2H2/b28-13+
InChIKeyUFNAIWRCQHTHIU-XODNFHPESA-N
XLogP11.03
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.71
LogP ≤ 511.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[9,10-bis(4-phenylphenyl)anthracen-2-yl]-5-phenylphenanthridin-6-one
CID 134576445
2-phenyl-5-(3-triphenylen-2-ylphenyl)phenanthridin-6-one
CID 142451944
2-[6,7-bis(ethenyl)-5,8-diphenylnaphthalen-2-yl]-5-(4-phenylphenyl)phenanthridin-6-one
CID 142363203
2-(9,10-diphenylanthracen-2-yl)-5-naphthalen-2-ylphenanthridin-6-one
CID 134576288
3-(4-benzo[a]anthracen-7-ylphenyl)-9-phenylcarbazole
CID 121309011
3-[(3E)-hexa-1,3,5-trien-3-yl]-9-phenyl-6-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 142521124
5-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]phenanthridin-6-one
CID 134576237
6-benzo[a]anthracen-4-yl-3,4-bis(ethenyl)-2-phenylisoquinolin-1-one
CID 142363172
2-(3,5-diphenylphenyl)-5-[4-(3,5-diphenylphenyl)phenyl]phenanthridin-6-one
CID 90379886
2,5-bis(10-phenylanthracen-9-yl)phenanthridin-6-one
CID 134576418
2-(9,10-diphenylanthracen-2-yl)-5-pyridin-3-ylphenanthridin-6-one
CID 134576389
5-(4-benzo[a]anthracen-7-ylphenyl)phenanthridin-6-one;2-benzo[c]phenanthren-5-yl-5-naphthalen-1-ylphenanthridin-6-one;2-benzo[c]phenanthren-5-yl-5-phenylphenanthridin-6-one;5-(3,5-diphenylphenyl)-2-phenanthren-9-ylphenanthridin-6-one;5-[4-(7-naphthalen-1-ylbenzo[a]anthracen-4-yl)phenyl]phenanthridin-6-one;5-[4-[4-(10-phenylanthracen-9-yl)benzo[a]anthracen-7-yl]phenyl]phenanthridin-6-one
CID 159951649

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3E)-hexa-1,3,5-trien-3-yl]benzo[a]anthracen-7-yl]-5-phenylphenanthridin-6-one?
The IUPAC name of 2-[4-[(3E)-hexa-1,3,5-trien-3-yl]benzo[a]anthracen-7-yl]-5-phenylphenanthridin-6-one (CID 142363169) is 2-[4-[(3E)-hexa-1,3,5-trien-3-yl]benzo[a]anthracen-7-yl]-5-phenylphenanthridin-6-one.
What is the SMILES notation for 2-[4-[(3E)-hexa-1,3,5-trien-3-yl]benzo[a]anthracen-7-yl]-5-phenylphenanthridin-6-one?
The canonical SMILES for 2-[4-[(3E)-hexa-1,3,5-trien-3-yl]benzo[a]anthracen-7-yl]-5-phenylphenanthridin-6-one is C=C/C=C(\C=C)c1cccc2c1ccc1c(-c3ccc4c(c3)c3ccccc3c(=O)n4-c3ccccc3)c3ccccc3cc12.
What is the InChIKey of 2-[4-[(3E)-hexa-1,3,5-trien-3-yl]benzo[a]anthracen-7-yl]-5-phenylphenanthridin-6-one?
The InChIKey is UFNAIWRCQHTHIU-XODNFHPESA-N. The full InChI is InChI=1S/C43H29NO/c1-3-13-28(4-2)32-20-12-21-34-36(32)23-24-37-39(34)26-29-14-8-9-17-33(29)42(37)30-22-25-41-40(27-30)35-18-10-11-19-38(35)43(45)44(41)31-15-6-5-7-16-31/h3-27H,1-2H2/b28-13+.
What are the key properties of 2-[4-[(3E)-hexa-1,3,5-trien-3-yl]benzo[a]anthracen-7-yl]-5-phenylphenanthridin-6-one?
2-[4-[(3E)-hexa-1,3,5-trien-3-yl]benzo[a]anthracen-7-yl]-5-phenylphenanthridin-6-one has a molecular weight of 575.71 g/mol, XLogP of 11.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3E)-hexa-1,3,5-trien-3-yl]benzo[a]anthracen-7-yl]-5-phenylphenanthridin-6-one is sourced from PubChem (CID 142363169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).