18-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-(4-isocyanophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene

C43H25N5 — CID 140903795

IUPAC18-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-(4-isocyanophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
SMILES[C-]#[N+]c1ccc(-c2nc3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c3c4ccccc4c4ccccc4c23)cc1
InChIInChI=1S/C43H25N5/c1-44-31-23-20-27(21-24-31)40-39-35-19-11-9-17-33(35)32-16-8-10-18-34(32)38(39)36-25-22-30(26-37(36)45-40)43-47-41(28-12-4-2-5-13-28)46-42(48-43)29-14-6-3-7-15-29/h2-26H
InChIKeyVJYZPSNPRJQEPI-UHFFFAOYSA-N
MW611.71 g/mol
LogP11.10
Rot. Bonds4

About 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-(4-isocyanophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene

18-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-(4-isocyanophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene (PubChem CID 140903795) has the molecular formula C43H25N5 and a molecular weight of 611.71 g/mol. Its IUPAC name is 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-(4-isocyanophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene.

Molecular Properties

Compound Name18-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-(4-isocyanophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
PubChem CID140903795
Molecular FormulaC43H25N5
Molecular Weight611.71 g/mol
Exact Mass611.21
IUPAC Name18-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-(4-isocyanophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
SMILES[C-]#[N+]c1ccc(-c2nc3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c3c4ccccc4c4ccccc4c23)cc1
InChIInChI=1S/C43H25N5/c1-44-31-23-20-27(21-24-31)40-39-35-19-11-9-17-33(35)32-16-8-10-18-34(32)38(39)36-25-22-30(26-37(36)45-40)43-47-41(28-12-4-2-5-13-28)46-42(48-43)29-14-6-3-7-15-29/h2-26H
InChIKeyVJYZPSNPRJQEPI-UHFFFAOYSA-N
XLogP11.10
TPSA55.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.71
LogP ≤ 511.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-(4-isocyanophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene with MolForge

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Related Compounds

22-(4-isocyanophenyl)-18-(10-naphthalen-1-ylanthracen-9-yl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
CID 123159401
22-[4-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 121474980
22-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 121474995
2-[3-[12-[3-(4-isocyanophenyl)phenyl]chrysen-6-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164766402
6,10-diphenyl-3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenanthridine
CID 146548609
22-[4-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 121475063
8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2,5-diphenylbenzo[c][2,7]phenanthroline
CID 164810924
22-[3-[4-[2-(3-phenylphenyl)quinazolin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 121475317
22-[3-[3-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 121475222
8-[10-(4-isocyanophenyl)anthracen-9-yl]-6-phenylbenzo[k]phenanthridine
CID 123166105
3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6,10-diphenylphenanthridine
CID 146548561
18-[4-(benzenesulfonyl)phenyl]-22-phenyl-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene
CID 118546466

Frequently Asked Questions

What is the IUPAC name of 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-(4-isocyanophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene?
The IUPAC name of 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-(4-isocyanophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene (CID 140903795) is 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-(4-isocyanophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene.
What is the SMILES notation for 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-(4-isocyanophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene?
The canonical SMILES for 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-(4-isocyanophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene is [C-]#[N+]c1ccc(-c2nc3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3c3c4ccccc4c4ccccc4c23)cc1.
What is the InChIKey of 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-(4-isocyanophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene?
The InChIKey is VJYZPSNPRJQEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H25N5/c1-44-31-23-20-27(21-24-31)40-39-35-19-11-9-17-33(35)32-16-8-10-18-34(32)38(39)36-25-22-30(26-37(36)45-40)43-47-41(28-12-4-2-5-13-28)46-42(48-43)29-14-6-3-7-15-29/h2-26H.
What are the key properties of 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-(4-isocyanophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene?
18-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-(4-isocyanophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene has a molecular weight of 611.71 g/mol, XLogP of 11.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(4,6-diphenyl-1,3,5-triazin-2-yl)-22-(4-isocyanophenyl)-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15(20),16,18,21-undecaene is sourced from PubChem (CID 140903795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).