9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C46H32N4 — CID 164803015

IUPAC9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESCC1(C)c2ccccc2-c2c1ccc1c2c2ccccc2n1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc2ccccc12
InChIInChI=1S/C46H32N4/c1-46(2)36-23-13-11-21-34(36)41-37(46)25-26-39-42(41)35-22-12-14-24-38(35)50(39)40-28-32(27-31-19-9-10-20-33(31)40)45-48-43(29-15-5-3-6-16-29)47-44(49-45)30-17-7-4-8-18-30/h3-28H,1-2H3
InChIKeyNNLGUHNBMXNRHS-UHFFFAOYSA-N
MW640.79 g/mol
LogP11.43
Rot. Bonds4

About 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 164803015) has the molecular formula C46H32N4 and a molecular weight of 640.79 g/mol. Its IUPAC name is 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

Compound Name9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
PubChem CID164803015
Molecular FormulaC46H32N4
Molecular Weight640.79 g/mol
Exact Mass640.26
IUPAC Name9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
SMILESCC1(C)c2ccccc2-c2c1ccc1c2c2ccccc2n1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc2ccccc12
InChIInChI=1S/C46H32N4/c1-46(2)36-23-13-11-21-34(36)41-37(46)25-26-39-42(41)35-22-12-14-24-38(35)50(39)40-28-32(27-31-19-9-10-20-33(31)40)45-48-43(29-15-5-3-6-16-29)47-44(49-45)30-17-7-4-8-18-30/h3-28H,1-2H3
InChIKeyNNLGUHNBMXNRHS-UHFFFAOYSA-N
XLogP11.43
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.79
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene with MolForge

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Related Compounds

9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 162481673
9-[2-(2,6-diphenyl-4-pyridinyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 162481730
3-[4-[5-cyano-2-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile
CID 138630426
14,14-dimethyl-9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(4,6-diphenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-5-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene;9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 157165823
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-9',9'-dimethylspiro[9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,10'-anthracene]
CID 163786674
9-[3-[2,6-bis[3-(14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]pyrimidin-4-yl]phenyl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 126630761
9-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyldibenzofuran-4-yl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 155160141
9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 130231202
14,14-dimethyl-9-naphthalen-1-yl-6-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 154948027
4-phenyl-9-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]carbazole
CID 167032257
14,14-dimethyl-9-[1-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 155158781
9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 126580373

Frequently Asked Questions

What is the IUPAC name of 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The IUPAC name of 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 164803015) is 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.
What is the SMILES notation for 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The canonical SMILES for 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is CC1(C)c2ccccc2-c2c1ccc1c2c2ccccc2n1-c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc2ccccc12.
What is the InChIKey of 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
The InChIKey is NNLGUHNBMXNRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N4/c1-46(2)36-23-13-11-21-34(36)41-37(46)25-26-39-42(41)35-22-12-14-24-38(35)50(39)40-28-32(27-31-19-9-10-20-33(31)40)45-48-43(29-15-5-3-6-16-29)47-44(49-45)30-17-7-4-8-18-30/h3-28H,1-2H3.
What are the key properties of 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 640.79 g/mol, XLogP of 11.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-14,14-dimethyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 164803015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).