15-[4-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]cyclohexa-1,5-dien-1-yl]-6,14,16-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),3,10,12,15,17-hexaene

C45H42N6 — CID 135142521

IUPAC15-[4-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]cyclohexa-1,5-dien-1-yl]-6,14,16-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),3,10,12,15,17-hexaene
SMILESC1=CCC2C(=C1)n1c(C3=CCC(c4cccc(C5N=C(c6ccccc6)NC(c6ccccc6)N5)c4)C=C3)nc3c1=C(CCC=3)C1C=CCNC12
InChIInChI=1S/C45H42N6/c1-3-12-30(13-4-1)42-48-43(31-14-5-2-6-15-31)50-44(49-42)34-17-9-16-33(28-34)29-23-25-32(26-24-29)45-47-38-21-10-19-36-35-20-11-27-46-40(35)37-18-7-8-22-39(37)51(45)41(36)38/h1-9,11-17,20-23,25-26,28-29,35,37,40,42,44,46,49H,10,18-19,24,27H2,(H,48,50)
InChIKeyHZMJSVURVBSMNF-UHFFFAOYSA-N
MW666.87 g/mol
LogP6.65
Rot. Bonds5

About 15-[4-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]cyclohexa-1,5-dien-1-yl]-6,14,16-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),3,10,12,15,17-hexaene

15-[4-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]cyclohexa-1,5-dien-1-yl]-6,14,16-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),3,10,12,15,17-hexaene (PubChem CID 135142521) has the molecular formula C45H42N6 and a molecular weight of 666.87 g/mol. Its IUPAC name is 15-[4-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]cyclohexa-1,5-dien-1-yl]-6,14,16-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),3,10,12,15,17-hexaene.

Molecular Properties

Compound Name15-[4-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]cyclohexa-1,5-dien-1-yl]-6,14,16-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),3,10,12,15,17-hexaene
PubChem CID135142521
Molecular FormulaC45H42N6
Molecular Weight666.87 g/mol
Exact Mass666.35
IUPAC Name15-[4-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]cyclohexa-1,5-dien-1-yl]-6,14,16-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),3,10,12,15,17-hexaene
SMILESC1=CCC2C(=C1)n1c(C3=CCC(c4cccc(C5N=C(c6ccccc6)NC(c6ccccc6)N5)c4)C=C3)nc3c1=C(CCC=3)C1C=CCNC12
InChIInChI=1S/C45H42N6/c1-3-12-30(13-4-1)42-48-43(31-14-5-2-6-15-31)50-44(49-42)34-17-9-16-33(28-34)29-23-25-32(26-24-29)45-47-38-21-10-19-36-35-20-11-27-46-40(35)37-18-7-8-22-39(37)51(45)41(36)38/h1-9,11-17,20-23,25-26,28-29,35,37,40,42,44,46,49H,10,18-19,24,27H2,(H,48,50)
InChIKeyHZMJSVURVBSMNF-UHFFFAOYSA-N
XLogP6.65
TPSA66.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.87
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 15-[4-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]cyclohexa-1,5-dien-1-yl]-6,14,16-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),3,10,12,15,17-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-[4-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]cyclohexa-1,5-dien-1-yl]-6,14,16-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),3,10,12,15,17-hexaene?
The IUPAC name of 15-[4-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]cyclohexa-1,5-dien-1-yl]-6,14,16-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),3,10,12,15,17-hexaene (CID 135142521) is 15-[4-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]cyclohexa-1,5-dien-1-yl]-6,14,16-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),3,10,12,15,17-hexaene.
What is the SMILES notation for 15-[4-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]cyclohexa-1,5-dien-1-yl]-6,14,16-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),3,10,12,15,17-hexaene?
The canonical SMILES for 15-[4-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]cyclohexa-1,5-dien-1-yl]-6,14,16-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),3,10,12,15,17-hexaene is C1=CCC2C(=C1)n1c(C3=CCC(c4cccc(C5N=C(c6ccccc6)NC(c6ccccc6)N5)c4)C=C3)nc3c1=C(CCC=3)C1C=CCNC12.
What is the InChIKey of 15-[4-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]cyclohexa-1,5-dien-1-yl]-6,14,16-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),3,10,12,15,17-hexaene?
The InChIKey is HZMJSVURVBSMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42N6/c1-3-12-30(13-4-1)42-48-43(31-14-5-2-6-15-31)50-44(49-42)34-17-9-16-33(28-34)29-23-25-32(26-24-29)45-47-38-21-10-19-36-35-20-11-27-46-40(35)37-18-7-8-22-39(37)51(45)41(36)38/h1-9,11-17,20-23,25-26,28-29,35,37,40,42,44,46,49H,10,18-19,24,27H2,(H,48,50).
What are the key properties of 15-[4-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]cyclohexa-1,5-dien-1-yl]-6,14,16-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),3,10,12,15,17-hexaene?
15-[4-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]cyclohexa-1,5-dien-1-yl]-6,14,16-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),3,10,12,15,17-hexaene has a molecular weight of 666.87 g/mol, XLogP of 6.65, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[4-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]cyclohexa-1,5-dien-1-yl]-6,14,16-triazapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),3,10,12,15,17-hexaene is sourced from PubChem (CID 135142521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).