4-methyl-6-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine

C48H31N3 — CID 161256909

IUPAC4-methyl-6-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine
SMILESCc1cccc2c1nc(-c1ccc(-c3cccc(-c4ccc5ccc6ccc(-c7ccccc7)nc6c5n4)c3)cc1)c1ccc3ccccc3c12
InChIInChI=1S/C48H31N3/c1-30-9-7-16-40-44-39-15-6-5-10-32(39)23-26-41(44)46(51-45(30)40)34-19-17-31(18-20-34)37-13-8-14-38(29-37)43-28-25-36-22-21-35-24-27-42(33-11-3-2-4-12-33)49-47(35)48(36)50-43/h2-29H,1H3
InChIKeyNTALFGJKCQUKBK-UHFFFAOYSA-N
MW649.80 g/mol
LogP12.61
Rot. Bonds4

About 4-methyl-6-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine

4-methyl-6-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine (PubChem CID 161256909) has the molecular formula C48H31N3 and a molecular weight of 649.80 g/mol. Its IUPAC name is 4-methyl-6-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine.

Molecular Properties

Compound Name4-methyl-6-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine
PubChem CID161256909
Molecular FormulaC48H31N3
Molecular Weight649.80 g/mol
Exact Mass649.25
IUPAC Name4-methyl-6-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine
SMILESCc1cccc2c1nc(-c1ccc(-c3cccc(-c4ccc5ccc6ccc(-c7ccccc7)nc6c5n4)c3)cc1)c1ccc3ccccc3c12
InChIInChI=1S/C48H31N3/c1-30-9-7-16-40-44-39-15-6-5-10-32(39)23-26-41(44)46(51-45(30)40)34-19-17-31(18-20-34)37-13-8-14-38(29-37)43-28-25-36-22-21-35-24-27-42(33-11-3-2-4-12-33)49-47(35)48(36)50-43/h2-29H,1H3
InChIKeyNTALFGJKCQUKBK-UHFFFAOYSA-N
XLogP12.61
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.80
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenylbenzo[k]phenanthridine
CID 148540354
2-phenyl-9-[3-[4-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 138725055
2-phenyl-9-[3-[3-phenyl-5-(4-phenylphenyl)phenyl]phenyl]-1,10-phenanthroline
CID 138725062
2-[3-[4-(3,5-dinaphthalen-1-ylphenyl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline
CID 138725059
2-phenyl-9-[4-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 59010455
6-[4-[4-[2,6-bis(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665665
6-[4-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665894
6-[3-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]phenyl]-4-phenylbenzo[k]phenanthridine;6-[3-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]phenyl]-4-phenylbenzo[k]phenanthridine;6-(4-naphthalen-1-ylphenyl)-4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[k]phenanthridine
CID 161486127
2-phenyl-9-[6-phenyl-10-(4-phenylphenyl)phenanthridin-2-yl]-1,10-phenanthroline
CID 146548655
N,N-diphenyl-6-[2-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridin-4-amine
CID 171055000
2-phenyl-6-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-[1,3]oxazolo[5,4-k]phenanthridine
CID 146670632
2-[3-(6,10-diphenylphenanthridin-4-yl)phenyl]-9-phenyl-1,10-phenanthroline;4-[4-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]phenyl]-6,10-diphenylphenanthridine
CID 159906159

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine?
The IUPAC name of 4-methyl-6-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine (CID 161256909) is 4-methyl-6-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine.
What is the SMILES notation for 4-methyl-6-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine?
The canonical SMILES for 4-methyl-6-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine is Cc1cccc2c1nc(-c1ccc(-c3cccc(-c4ccc5ccc6ccc(-c7ccccc7)nc6c5n4)c3)cc1)c1ccc3ccccc3c12.
What is the InChIKey of 4-methyl-6-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine?
The InChIKey is NTALFGJKCQUKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N3/c1-30-9-7-16-40-44-39-15-6-5-10-32(39)23-26-41(44)46(51-45(30)40)34-19-17-31(18-20-34)37-13-8-14-38(29-37)43-28-25-36-22-21-35-24-27-42(33-11-3-2-4-12-33)49-47(35)48(36)50-43/h2-29H,1H3.
What are the key properties of 4-methyl-6-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine?
4-methyl-6-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine has a molecular weight of 649.80 g/mol, XLogP of 12.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[4-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]benzo[k]phenanthridine is sourced from PubChem (CID 161256909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).