9-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-14,14-dimethyl-6-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),4,6,11,15,17,19-octaene

C48H40N4 — CID 144964110

IUPAC9-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-14,14-dimethyl-6-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),4,6,11,15,17,19-octaene
SMILESCC1(C)c2ccccc2-c2c1ccc1c2C2C=CC(c3ccccc3)=CC2N1c1cccc(C2N=C(C3=CC=CCC3)NC(c3ccccc3)=N2)c1
InChIInChI=1S/C48H40N4/c1-48(2)39-24-13-12-23-37(39)43-40(48)27-28-41-44(43)38-26-25-34(31-15-6-3-7-16-31)30-42(38)52(41)36-22-14-21-35(29-36)47-50-45(32-17-8-4-9-18-32)49-46(51-47)33-19-10-5-11-20-33/h3-10,12-19,21-30,38,42,47H,11,20H2,1-2H3,(H,49,50,51)
InChIKeySXKFCCPLWOYWRB-UHFFFAOYSA-N
MW672.88 g/mol
LogP10.97
Rot. Bonds5

About 9-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-14,14-dimethyl-6-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),4,6,11,15,17,19-octaene

9-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-14,14-dimethyl-6-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),4,6,11,15,17,19-octaene (PubChem CID 144964110) has the molecular formula C48H40N4 and a molecular weight of 672.88 g/mol. Its IUPAC name is 9-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-14,14-dimethyl-6-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),4,6,11,15,17,19-octaene.

Molecular Properties

Compound Name9-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-14,14-dimethyl-6-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),4,6,11,15,17,19-octaene
PubChem CID144964110
Molecular FormulaC48H40N4
Molecular Weight672.88 g/mol
Exact Mass672.33
IUPAC Name9-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-14,14-dimethyl-6-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),4,6,11,15,17,19-octaene
SMILESCC1(C)c2ccccc2-c2c1ccc1c2C2C=CC(c3ccccc3)=CC2N1c1cccc(C2N=C(C3=CC=CCC3)NC(c3ccccc3)=N2)c1
InChIInChI=1S/C48H40N4/c1-48(2)39-24-13-12-23-37(39)43-40(48)27-28-41-44(43)38-26-25-34(31-15-6-3-7-16-31)30-42(38)52(41)36-22-14-21-35(29-36)47-50-45(32-17-8-4-9-18-32)49-46(51-47)33-19-10-5-11-20-33/h3-10,12-19,21-30,38,42,47H,11,20H2,1-2H3,(H,49,50,51)
InChIKeySXKFCCPLWOYWRB-UHFFFAOYSA-N
XLogP10.97
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.88
LogP ≤ 510.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 9-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-14,14-dimethyl-6-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),4,6,11,15,17,19-octaene with MolForge

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Related Compounds

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CID 162363053
9-[8-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-2H-cyclopenta[b][1]benzofuran-2-yl]-2-phenylcarbazole
CID 166988178
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CID 136969055
18-cyclohexa-1,5-dien-1-yl-9-[6-[2-cyclohexa-1,3-dien-1-yl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-4-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)cyclohexa-1,5-dien-1-yl]-27,27-dimethyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 163954453
2-[4-[3-(6-cyclohexa-1,3-dien-1-yl-11,11-diphenylbenzo[a]fluoren-9-yl)phenyl]cyclohexa-2,4-dien-1-yl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 170411701
3-phenyl-2-[3-[6-phenyl-4-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-2-yl]phenyl]-1,2-dihydrobenzimidazole
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CID 146359376
3-cyclohexa-1,3-dien-1-yl-6-[5-[2-[3-[3-(2-methylphenyl)-5-phenylphenyl]phenyl]-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl]cyclohexa-1,3-dien-1-yl]-9-phenylcarbazole
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10-[3-[11-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)naphtho[2,1-b][1]benzofuran-5-yl]phenyl]-4b,9b-dihydro-[1]benzothiolo[3,2-b]indole
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4-(11,11-dimethyl-5-phenylbenzo[b]fluoren-2-yl)-2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 170410013

Frequently Asked Questions

What is the IUPAC name of 9-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-14,14-dimethyl-6-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),4,6,11,15,17,19-octaene?
The IUPAC name of 9-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-14,14-dimethyl-6-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),4,6,11,15,17,19-octaene (CID 144964110) is 9-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-14,14-dimethyl-6-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),4,6,11,15,17,19-octaene.
What is the SMILES notation for 9-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-14,14-dimethyl-6-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),4,6,11,15,17,19-octaene?
The canonical SMILES for 9-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-14,14-dimethyl-6-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),4,6,11,15,17,19-octaene is CC1(C)c2ccccc2-c2c1ccc1c2C2C=CC(c3ccccc3)=CC2N1c1cccc(C2N=C(C3=CC=CCC3)NC(c3ccccc3)=N2)c1.
What is the InChIKey of 9-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-14,14-dimethyl-6-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),4,6,11,15,17,19-octaene?
The InChIKey is SXKFCCPLWOYWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40N4/c1-48(2)39-24-13-12-23-37(39)43-40(48)27-28-41-44(43)38-26-25-34(31-15-6-3-7-16-31)30-42(38)52(41)36-22-14-21-35(29-36)47-50-45(32-17-8-4-9-18-32)49-46(51-47)33-19-10-5-11-20-33/h3-10,12-19,21-30,38,42,47H,11,20H2,1-2H3,(H,49,50,51).
What are the key properties of 9-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-14,14-dimethyl-6-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),4,6,11,15,17,19-octaene?
9-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-14,14-dimethyl-6-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),4,6,11,15,17,19-octaene has a molecular weight of 672.88 g/mol, XLogP of 10.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(2-cyclohexa-1,3-dien-1-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]-14,14-dimethyl-6-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),4,6,11,15,17,19-octaene is sourced from PubChem (CID 144964110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).