11-[4-[6-(3-cyclohex-2-en-1-ylphenyl)-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-12-azatetracyclo[13.4.1.02,7.08,14]icosa-1(20),2(7),3,8(14),12,16,18-heptaene

C46H42N4 — CID 166864589

IUPAC11-[4-[6-(3-cyclohex-2-en-1-ylphenyl)-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-12-azatetracyclo[13.4.1.02,7.08,14]icosa-1(20),2(7),3,8(14),12,16,18-heptaene
SMILESC1=CC2=CC(C=C1)C1=C(CCC(c3ccc(C4=NC(c5ccccc5)N=C(c5cccc(C6C=CCCC6)c5)N4)cc3)N=C1)C1=C2C=CCC1
InChIInChI=1S/C46H42N4/c1-3-12-31(13-4-1)35-18-11-19-38(28-35)46-49-44(33-14-5-2-6-15-33)48-45(50-46)34-24-22-32(23-25-34)43-27-26-41-40-21-10-9-20-39(40)36-16-7-8-17-37(29-36)42(41)30-47-43/h2-3,5-9,11-12,14-20,22-25,28-31,37,43-44H,1,4,10,13,21,26-27H2,(H,48,49,50)
InChIKeyJIXSFFCRSYKDCN-UHFFFAOYSA-N
MW650.87 g/mol
LogP10.54
Rot. Bonds5

About 11-[4-[6-(3-cyclohex-2-en-1-ylphenyl)-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-12-azatetracyclo[13.4.1.02,7.08,14]icosa-1(20),2(7),3,8(14),12,16,18-heptaene

11-[4-[6-(3-cyclohex-2-en-1-ylphenyl)-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-12-azatetracyclo[13.4.1.02,7.08,14]icosa-1(20),2(7),3,8(14),12,16,18-heptaene (PubChem CID 166864589) has the molecular formula C46H42N4 and a molecular weight of 650.87 g/mol. Its IUPAC name is 11-[4-[6-(3-cyclohex-2-en-1-ylphenyl)-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-12-azatetracyclo[13.4.1.02,7.08,14]icosa-1(20),2(7),3,8(14),12,16,18-heptaene.

Molecular Properties

Compound Name11-[4-[6-(3-cyclohex-2-en-1-ylphenyl)-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-12-azatetracyclo[13.4.1.02,7.08,14]icosa-1(20),2(7),3,8(14),12,16,18-heptaene
PubChem CID166864589
Molecular FormulaC46H42N4
Molecular Weight650.87 g/mol
Exact Mass650.34
IUPAC Name11-[4-[6-(3-cyclohex-2-en-1-ylphenyl)-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-12-azatetracyclo[13.4.1.02,7.08,14]icosa-1(20),2(7),3,8(14),12,16,18-heptaene
SMILESC1=CC2=CC(C=C1)C1=C(CCC(c3ccc(C4=NC(c5ccccc5)N=C(c5cccc(C6C=CCCC6)c5)N4)cc3)N=C1)C1=C2C=CCC1
InChIInChI=1S/C46H42N4/c1-3-12-31(13-4-1)35-18-11-19-38(28-35)46-49-44(33-14-5-2-6-15-33)48-45(50-46)34-24-22-32(23-25-34)43-27-26-41-40-21-10-9-20-39(40)36-16-7-8-17-37(29-36)42(41)30-47-43/h2-3,5-9,11-12,14-20,22-25,28-31,37,43-44H,1,4,10,13,21,26-27H2,(H,48,49,50)
InChIKeyJIXSFFCRSYKDCN-UHFFFAOYSA-N
XLogP10.54
TPSA49.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.87
LogP ≤ 510.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11-[4-[6-(3-cyclohex-2-en-1-ylphenyl)-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-12-azatetracyclo[13.4.1.02,7.08,14]icosa-1(20),2(7),3,8(14),12,16,18-heptaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4,6-tris(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 118543950
2-(4-bromophenyl)-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 122477886
4-[4-[5-[4-(1,4-dihydropyrimidin-2-yl)phenyl]naphthalen-1-yl]phenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 139314718
11-(1,2,3,4,5,6,6a,7a,8,9,11a,11b-dodecahydrobenzo[c]carbazol-7-yl)-5-[4-[6-(4-cyclohexa-1,3-dien-1-ylphenyl)-4-(4-cyclohex-2-en-1-ylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]cyclohexa-2,4-dien-1-yl]-3,4-dihydrobenzo[b]carbazole
CID 153251742
2-[4-(4-chlorophenyl)phenyl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 129197599
2-phenyl-4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,4-dihydro-1,3,5-triazine
CID 152940475
2-phenanthren-3-yl-4-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 170227940
2-cyclohexa-1,5-dien-1-yl-6-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]-4-phenyl-1,4-dihydro-1,3,5-triazine
CID 130184267
2,6-diphenyl-4-[3-[(1E,4E)-5-phenylpenta-1,4-dienyl]phenyl]-1,4-dihydro-1,3,5-triazine
CID 118642062
4-[8-[5-(3,5-diphenylphenyl)cyclohexa-1,3-dien-1-yl]dibenzofuran-1-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 134199439
2-[3-[10-(9,9-dimethyl-1,2-dihydrofluoren-2-yl)triphenylen-1-yl]phenyl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 155198150
3-phenyl-2-[3-[6-phenyl-4-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-1,2-dihydrobenzimidazole
CID 170061747

Frequently Asked Questions

What is the IUPAC name of 11-[4-[6-(3-cyclohex-2-en-1-ylphenyl)-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-12-azatetracyclo[13.4.1.02,7.08,14]icosa-1(20),2(7),3,8(14),12,16,18-heptaene?
The IUPAC name of 11-[4-[6-(3-cyclohex-2-en-1-ylphenyl)-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-12-azatetracyclo[13.4.1.02,7.08,14]icosa-1(20),2(7),3,8(14),12,16,18-heptaene (CID 166864589) is 11-[4-[6-(3-cyclohex-2-en-1-ylphenyl)-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-12-azatetracyclo[13.4.1.02,7.08,14]icosa-1(20),2(7),3,8(14),12,16,18-heptaene.
What is the SMILES notation for 11-[4-[6-(3-cyclohex-2-en-1-ylphenyl)-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-12-azatetracyclo[13.4.1.02,7.08,14]icosa-1(20),2(7),3,8(14),12,16,18-heptaene?
The canonical SMILES for 11-[4-[6-(3-cyclohex-2-en-1-ylphenyl)-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-12-azatetracyclo[13.4.1.02,7.08,14]icosa-1(20),2(7),3,8(14),12,16,18-heptaene is C1=CC2=CC(C=C1)C1=C(CCC(c3ccc(C4=NC(c5ccccc5)N=C(c5cccc(C6C=CCCC6)c5)N4)cc3)N=C1)C1=C2C=CCC1.
What is the InChIKey of 11-[4-[6-(3-cyclohex-2-en-1-ylphenyl)-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-12-azatetracyclo[13.4.1.02,7.08,14]icosa-1(20),2(7),3,8(14),12,16,18-heptaene?
The InChIKey is JIXSFFCRSYKDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42N4/c1-3-12-31(13-4-1)35-18-11-19-38(28-35)46-49-44(33-14-5-2-6-15-33)48-45(50-46)34-24-22-32(23-25-34)43-27-26-41-40-21-10-9-20-39(40)36-16-7-8-17-37(29-36)42(41)30-47-43/h2-3,5-9,11-12,14-20,22-25,28-31,37,43-44H,1,4,10,13,21,26-27H2,(H,48,49,50).
What are the key properties of 11-[4-[6-(3-cyclohex-2-en-1-ylphenyl)-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-12-azatetracyclo[13.4.1.02,7.08,14]icosa-1(20),2(7),3,8(14),12,16,18-heptaene?
11-[4-[6-(3-cyclohex-2-en-1-ylphenyl)-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-12-azatetracyclo[13.4.1.02,7.08,14]icosa-1(20),2(7),3,8(14),12,16,18-heptaene has a molecular weight of 650.87 g/mol, XLogP of 10.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-[6-(3-cyclohex-2-en-1-ylphenyl)-4-phenyl-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-12-azatetracyclo[13.4.1.02,7.08,14]icosa-1(20),2(7),3,8(14),12,16,18-heptaene is sourced from PubChem (CID 166864589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).