10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,12-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),2,4,6,8,10,14,16,18,20-decaen-13-one

C41H25N5O — CID 171606286

IUPAC10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,12-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),2,4,6,8,10,14,16,18,20-decaen-13-one
SMILESO=c1c2cc3ccccc3cc2nc2c3ccccc3c(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cn12
InChIInChI=1S/C41H25N5O/c47-41-34-23-28-16-7-8-17-29(28)24-36(34)42-40-33-21-10-9-20-32(33)35(25-46(40)41)30-18-11-19-31(22-30)39-44-37(26-12-3-1-4-13-26)43-38(45-39)27-14-5-2-6-15-27/h1-25H
InChIKeyWIZGCSDVZPJQSP-UHFFFAOYSA-N
MW603.69 g/mol
LogP9.01
Rot. Bonds4

About 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,12-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),2,4,6,8,10,14,16,18,20-decaen-13-one

10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,12-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),2,4,6,8,10,14,16,18,20-decaen-13-one (PubChem CID 171606286) has the molecular formula C41H25N5O and a molecular weight of 603.69 g/mol. Its IUPAC name is 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,12-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),2,4,6,8,10,14,16,18,20-decaen-13-one.

Molecular Properties

Compound Name10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,12-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),2,4,6,8,10,14,16,18,20-decaen-13-one
PubChem CID171606286
Molecular FormulaC41H25N5O
Molecular Weight603.69 g/mol
Exact Mass603.21
IUPAC Name10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,12-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),2,4,6,8,10,14,16,18,20-decaen-13-one
SMILESO=c1c2cc3ccccc3cc2nc2c3ccccc3c(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cn12
InChIInChI=1S/C41H25N5O/c47-41-34-23-28-16-7-8-17-29(28)24-36(34)42-40-33-21-10-9-20-32(33)35(25-46(40)41)30-18-11-19-31(22-30)39-44-37(26-12-3-1-4-13-26)43-38(45-39)27-14-5-2-6-15-27/h1-25H
InChIKeyWIZGCSDVZPJQSP-UHFFFAOYSA-N
XLogP9.01
TPSA73.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.69
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,12-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),2,4,6,8,10,14,16,18,20-decaen-13-one with MolForge

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Related Compounds

5-[4-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[b]phenanthridine
CID 147493309
6-[3-[4-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[j]phenanthridine
CID 148918701
2-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[3,5-bis(4-phenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-[3-[3-[3-(2-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[3-(3-phenylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[3-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[3-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,3,5-triazine;2-[3-[3-(4-naphthalen-1-ylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 158640936
6-[4-[3-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[j]phenanthridine
CID 155792797
2-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[3,5-bis(4-phenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-[3-(3-phenylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]-1,3,5-triazine;2,4-diphenyl-6-[3-[3-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]-1,3,5-triazine;2-[3-[3-(3-naphthalen-1-ylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[3-(4-naphthalen-1-ylphenyl)-5-(3-phenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[3-(4-naphthalen-1-ylphenyl)-5-(4-phenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 161312431
2-naphthalen-2-yl-4-(3-phenanthren-9-ylphenyl)-6-phenyl-1,3,5-triazine
CID 165044168
2-(7-naphthalen-2-ylnaphthalen-2-yl)-4-phenyl-6-[3-(3-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine
CID 171730881
3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-phenylbenzo[g]indole
CID 154596544
2-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 121311586
2,4-diphenyl-6-[3-[3-[3-phenyl-5-(3-phenylphenyl)phenyl]phenyl]phenyl]-1,3,5-triazine
CID 122606672
2-[3-[4-[3-(4,6-diphenyl-2-pyridinyl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 58943423
2-[3-[3-(4-naphthalen-1-ylphenyl)-5-(3-phenylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 121311645

Frequently Asked Questions

What is the IUPAC name of 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,12-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),2,4,6,8,10,14,16,18,20-decaen-13-one?
The IUPAC name of 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,12-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),2,4,6,8,10,14,16,18,20-decaen-13-one (CID 171606286) is 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,12-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),2,4,6,8,10,14,16,18,20-decaen-13-one.
What is the SMILES notation for 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,12-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),2,4,6,8,10,14,16,18,20-decaen-13-one?
The canonical SMILES for 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,12-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),2,4,6,8,10,14,16,18,20-decaen-13-one is O=c1c2cc3ccccc3cc2nc2c3ccccc3c(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cn12.
What is the InChIKey of 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,12-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),2,4,6,8,10,14,16,18,20-decaen-13-one?
The InChIKey is WIZGCSDVZPJQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N5O/c47-41-34-23-28-16-7-8-17-29(28)24-36(34)42-40-33-21-10-9-20-32(33)35(25-46(40)41)30-18-11-19-31(22-30)39-44-37(26-12-3-1-4-13-26)43-38(45-39)27-14-5-2-6-15-27/h1-25H.
What are the key properties of 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,12-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),2,4,6,8,10,14,16,18,20-decaen-13-one?
10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,12-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),2,4,6,8,10,14,16,18,20-decaen-13-one has a molecular weight of 603.69 g/mol, XLogP of 9.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,12-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),2,4,6,8,10,14,16,18,20-decaen-13-one is sourced from PubChem (CID 171606286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).