10-methyl-11-[(Z)-prop-1-enyl]-12-(3-pyren-1-ylphenyl)benzo[a]acridine

C43H29N — CID 126733957

IUPAC10-methyl-11-[(Z)-prop-1-enyl]-12-(3-pyren-1-ylphenyl)benzo[a]acridine
SMILESC/C=C\c1c(C)ccc2nc3ccc4ccccc4c3c(-c3cccc(-c4ccc5ccc6cccc7ccc4c5c67)c3)c12
InChIInChI=1S/C43H29N/c1-3-8-33-26(2)15-23-37-42(33)41(43-35-14-5-4-9-27(35)20-24-38(43)44-37)32-13-7-12-31(25-32)34-21-18-30-17-16-28-10-6-11-29-19-22-36(34)40(30)39(28)29/h3-25H,1-2H3/b8-3-
InChIKeyPWWLRDCDZVXAPD-BAQGIRSFSA-N
MW559.71 g/mol
LogP12.11
Rot. Bonds3

About 10-methyl-11-[(Z)-prop-1-enyl]-12-(3-pyren-1-ylphenyl)benzo[a]acridine

10-methyl-11-[(Z)-prop-1-enyl]-12-(3-pyren-1-ylphenyl)benzo[a]acridine (PubChem CID 126733957) has the molecular formula C43H29N and a molecular weight of 559.71 g/mol. Its IUPAC name is 10-methyl-11-[(Z)-prop-1-enyl]-12-(3-pyren-1-ylphenyl)benzo[a]acridine.

Molecular Properties

Compound Name10-methyl-11-[(Z)-prop-1-enyl]-12-(3-pyren-1-ylphenyl)benzo[a]acridine
PubChem CID126733957
Molecular FormulaC43H29N
Molecular Weight559.71 g/mol
Exact Mass559.23
IUPAC Name10-methyl-11-[(Z)-prop-1-enyl]-12-(3-pyren-1-ylphenyl)benzo[a]acridine
SMILESC/C=C\c1c(C)ccc2nc3ccc4ccccc4c3c(-c3cccc(-c4ccc5ccc6cccc7ccc4c5c67)c3)c12
InChIInChI=1S/C43H29N/c1-3-8-33-26(2)15-23-37-42(33)41(43-35-14-5-4-9-27(35)20-24-38(43)44-37)32-13-7-12-31(25-32)34-21-18-30-17-16-28-10-6-11-29-19-22-36(34)40(30)39(28)29/h3-25H,1-2H3/b8-3-
InChIKeyPWWLRDCDZVXAPD-BAQGIRSFSA-N
XLogP12.11
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.71
LogP ≤ 512.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,6-bis(3-phenanthren-4-ylphenyl)pyrene
CID 170778700
1-[4-[3,5-bis(10-phenylanthracen-9-yl)phenyl]phenyl]-6-phenylpyrene;1-[3-[3-methyl-5-(10-phenylanthracen-9-yl)phenyl]-5-(10-phenylanthracen-9-yl)phenyl]pyrene;1-[3-[3-(10-phenylanthracen-9-yl)-5-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]phenyl]pyrene;1-[3-(10-phenylanthracen-9-yl)-5-[3-phenyl-5-(10-phenylanthracen-9-yl)phenyl]phenyl]pyrene
CID 159079152
1-(3-pyren-2-ylphenyl)pyrene
CID 156656908
3-[3-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]phenyl]phenyl]-9-(3-phenanthren-9-ylphenyl)phenanthrene
CID 143808978
4-phenyl-2-[2-[10-(3-pyren-1-ylphenyl)anthracen-9-yl]phenyl]quinoline
CID 118261958
1-(6-pyren-1-ylphenanthren-3-yl)pyrene
CID 142721789
1-[3-[3-phenyl-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[4-[3-phenyl-5-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-[4-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 167610604
N-[4-(4-benzo[c]phenanthren-6-yl-6-phenyl-1,3,5-triazin-2-yl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2-yl]methanimine
CID 175614348
9-[4-[3,5-bis[4-(10-phenylanthracen-9-yl)phenyl]phenyl]phenyl]-10-phenylanthracene;1-[4-[3,5-bis(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 159677648
1-[9,10-bis(4-phenylphenyl)anthracen-2-yl]pyrene
CID 59859301
1-[3-[4-(4,6-dinaphthalen-1-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline
CID 138643962
1-[4-ethenyl-2-methyl-3-[(Z)-prop-1-enyl]phenyl]-2-methylnaphthalene
CID 142261922

Frequently Asked Questions

What is the IUPAC name of 10-methyl-11-[(Z)-prop-1-enyl]-12-(3-pyren-1-ylphenyl)benzo[a]acridine?
The IUPAC name of 10-methyl-11-[(Z)-prop-1-enyl]-12-(3-pyren-1-ylphenyl)benzo[a]acridine (CID 126733957) is 10-methyl-11-[(Z)-prop-1-enyl]-12-(3-pyren-1-ylphenyl)benzo[a]acridine.
What is the SMILES notation for 10-methyl-11-[(Z)-prop-1-enyl]-12-(3-pyren-1-ylphenyl)benzo[a]acridine?
The canonical SMILES for 10-methyl-11-[(Z)-prop-1-enyl]-12-(3-pyren-1-ylphenyl)benzo[a]acridine is C/C=C\c1c(C)ccc2nc3ccc4ccccc4c3c(-c3cccc(-c4ccc5ccc6cccc7ccc4c5c67)c3)c12.
What is the InChIKey of 10-methyl-11-[(Z)-prop-1-enyl]-12-(3-pyren-1-ylphenyl)benzo[a]acridine?
The InChIKey is PWWLRDCDZVXAPD-BAQGIRSFSA-N. The full InChI is InChI=1S/C43H29N/c1-3-8-33-26(2)15-23-37-42(33)41(43-35-14-5-4-9-27(35)20-24-38(43)44-37)32-13-7-12-31(25-32)34-21-18-30-17-16-28-10-6-11-29-19-22-36(34)40(30)39(28)29/h3-25H,1-2H3/b8-3-.
What are the key properties of 10-methyl-11-[(Z)-prop-1-enyl]-12-(3-pyren-1-ylphenyl)benzo[a]acridine?
10-methyl-11-[(Z)-prop-1-enyl]-12-(3-pyren-1-ylphenyl)benzo[a]acridine has a molecular weight of 559.71 g/mol, XLogP of 12.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-11-[(Z)-prop-1-enyl]-12-(3-pyren-1-ylphenyl)benzo[a]acridine is sourced from PubChem (CID 126733957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).