5-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-10-(3,5-diphenylphenyl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

C64H44N4 — CID 123697495

IUPAC5-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-10-(3,5-diphenylphenyl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
SMILESC1=CCC(c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3cc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)cc5c3n4-c3ccccc3C5(c3ccccc3)c3ccccc3)n2)C=C1
InChIInChI=1S/C64H44N4/c1-7-21-43(22-8-1)48-37-49(44-23-9-2-10-24-44)39-50(38-48)51-41-55-54-40-47(63-66-61(45-25-11-3-12-26-45)65-62(67-63)46-27-13-4-14-28-46)35-36-58(54)68-59-34-20-19-33-56(59)64(57(42-51)60(55)68,52-29-15-5-16-30-52)53-31-17-6-18-32-53/h1-27,29-42,46H,28H2
InChIKeyKKUPCIKDJTVFDZ-UHFFFAOYSA-N
MW869.08 g/mol
LogP15.60
Rot. Bonds8

About 5-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-10-(3,5-diphenylphenyl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

5-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-10-(3,5-diphenylphenyl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (PubChem CID 123697495) has the molecular formula C64H44N4 and a molecular weight of 869.08 g/mol. Its IUPAC name is 5-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-10-(3,5-diphenylphenyl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

Molecular Properties

Compound Name5-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-10-(3,5-diphenylphenyl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
PubChem CID123697495
Molecular FormulaC64H44N4
Molecular Weight869.08 g/mol
Exact Mass868.36
IUPAC Name5-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-10-(3,5-diphenylphenyl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
SMILESC1=CCC(c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3cc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)cc5c3n4-c3ccccc3C5(c3ccccc3)c3ccccc3)n2)C=C1
InChIInChI=1S/C64H44N4/c1-7-21-43(22-8-1)48-37-49(44-23-9-2-10-24-44)39-50(38-48)51-41-55-54-40-47(63-66-61(45-25-11-3-12-26-45)65-62(67-63)46-27-13-4-14-28-46)35-36-58(54)68-59-34-20-19-33-56(59)64(57(42-51)60(55)68,52-29-15-5-16-30-52)53-31-17-6-18-32-53/h1-27,29-42,46H,28H2
InChIKeyKKUPCIKDJTVFDZ-UHFFFAOYSA-N
XLogP15.60
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.08
LogP ≤ 515.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-10-(3,5-diphenylphenyl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene with MolForge

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Related Compounds

25-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-6-methyl-15,15-diphenyl-8,25-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.019,24]heptacosa-1(26),2(7),3,9,11,13,16(27),17,19,21,23-undecaene
CID 163853300
3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 123883456
10-[4-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-9,9-dimethylacridine
CID 163739156
2-cyclohexa-2,4-dien-1-yl-4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 146388782
9-[4-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,6-dimethylcarbazole
CID 155205585
3-[9-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 165155084
5-[6-(13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)-2-phenylpyrimidin-4-yl]-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 88855571
5,10-bis(3,5-diphenylphenyl)-16-(4,6-diphenyl-1,3,5-triazin-2-yl)-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
CID 88855514
13-phenyl-13-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 145273077
5-[4-(13-cyclohexa-1,3-dien-1-yl-13,16-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-5-yl)-6-phenyl-1,3,5-triazin-2-yl]-13,13,16-triphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
CID 88957667
9-[2-[4-cyclohexa-2,4-dien-1-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-3-dibenzothiophen-4-ylcarbazole
CID 170137249
13,13-dimethyl-10-[3-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 123975010

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-10-(3,5-diphenylphenyl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The IUPAC name of 5-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-10-(3,5-diphenylphenyl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (CID 123697495) is 5-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-10-(3,5-diphenylphenyl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.
What is the SMILES notation for 5-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-10-(3,5-diphenylphenyl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The canonical SMILES for 5-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-10-(3,5-diphenylphenyl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is C1=CCC(c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3cc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)cc5c3n4-c3ccccc3C5(c3ccccc3)c3ccccc3)n2)C=C1.
What is the InChIKey of 5-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-10-(3,5-diphenylphenyl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The InChIKey is KKUPCIKDJTVFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H44N4/c1-7-21-43(22-8-1)48-37-49(44-23-9-2-10-24-44)39-50(38-48)51-41-55-54-40-47(63-66-61(45-25-11-3-12-26-45)65-62(67-63)46-27-13-4-14-28-46)35-36-58(54)68-59-34-20-19-33-56(59)64(57(42-51)60(55)68,52-29-15-5-16-30-52)53-31-17-6-18-32-53/h1-27,29-42,46H,28H2.
What are the key properties of 5-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-10-(3,5-diphenylphenyl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
5-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-10-(3,5-diphenylphenyl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene has a molecular weight of 869.08 g/mol, XLogP of 15.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-10-(3,5-diphenylphenyl)-13,13-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 123697495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).