4,9,14-tris(3-methylphenyl)-3,8,13-triphenyl-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene

C51H39N3 — CID 139258312

IUPAC4,9,14-tris(3-methylphenyl)-3,8,13-triphenyl-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene
SMILESCc1cccc(-c2cc3c(c4cc(-c5cccc(C)c5)n(-c5ccccc5)c4c4cc(-c5cccc(C)c5)n(-c5ccccc5)c34)n2-c2ccccc2)c1
InChIInChI=1S/C51H39N3/c1-34-16-13-19-37(28-34)46-31-43-49(52(46)40-22-7-4-8-23-40)44-32-47(38-20-14-17-35(2)29-38)54(42-26-11-6-12-27-42)51(44)45-33-48(39-21-15-18-36(3)30-39)53(50(43)45)41-24-9-5-10-25-41/h4-33H,1-3H3
InChIKeyKCHKXEPXVNSROW-UHFFFAOYSA-N
MW693.89 g/mol
LogP13.44
Rot. Bonds6

About 4,9,14-tris(3-methylphenyl)-3,8,13-triphenyl-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene

4,9,14-tris(3-methylphenyl)-3,8,13-triphenyl-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene (PubChem CID 139258312) has the molecular formula C51H39N3 and a molecular weight of 693.89 g/mol. Its IUPAC name is 4,9,14-tris(3-methylphenyl)-3,8,13-triphenyl-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene.

Molecular Properties

Compound Name4,9,14-tris(3-methylphenyl)-3,8,13-triphenyl-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene
PubChem CID139258312
Molecular FormulaC51H39N3
Molecular Weight693.89 g/mol
Exact Mass693.31
IUPAC Name4,9,14-tris(3-methylphenyl)-3,8,13-triphenyl-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene
SMILESCc1cccc(-c2cc3c(c4cc(-c5cccc(C)c5)n(-c5ccccc5)c4c4cc(-c5cccc(C)c5)n(-c5ccccc5)c34)n2-c2ccccc2)c1
InChIInChI=1S/C51H39N3/c1-34-16-13-19-37(28-34)46-31-43-49(52(46)40-22-7-4-8-23-40)44-32-47(38-20-14-17-35(2)29-38)54(42-26-11-6-12-27-42)51(44)45-33-48(39-21-15-18-36(3)30-39)53(50(43)45)41-24-9-5-10-25-41/h4-33H,1-3H3
InChIKeyKCHKXEPXVNSROW-UHFFFAOYSA-N
XLogP13.44
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.89
LogP ≤ 513.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4,9,14-tris(3-methylphenyl)-3,8,13-triphenyl-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene with MolForge

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Related Compounds

3,5-bis(3-methylphenyl)-4-phenyl-1,2,4-triazole
CID 58390339
3-[9-[4-[3-(3-methylphenyl)phenyl]phenyl]carbazol-3-yl]-9-phenylcarbazole;3-[9-[4-[3-(4-methylphenyl)phenyl]phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 160753219
3-[9-[3-methyl-5-(3-methylphenyl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 134370775
3-methyl-6-[6-methyl-9-(3-methylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 174182038
3,8,13-triphenyl-4,9,14-tris(4-pyridin-3-ylphenyl)-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene
CID 156756821
3-benzyl-6-(3-methylphenyl)-9-phenylcarbazole
CID 146531656
9-(3-methylphenyl)-3,6-diphenylcarbazole;9-(3-methylphenyl)-3-phenylcarbazole;9-[3-(4-methylphenyl)phenyl]carbazole;9-[4-(3-methylphenyl)phenyl]carbazole;9-[4-(4-methylphenyl)phenyl]carbazole
CID 158304172
9-(3-methylphenyl)-3,6-diphenylcarbazole;9-[3-(4-methylphenyl)phenyl]carbazole;9-[4-(3-methylphenyl)phenyl]carbazole;9-[4-(4-methylphenyl)phenyl]carbazole
CID 160614579
9-[4-(3-methylphenyl)phenyl]-14-(4-phenylphenyl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 170201895
1-(3-methylphenyl)-2-phenylindole
CID 101372494
2,8-dimethyldibenzofuran;3,6-dimethyl-9-phenylcarbazole;2-methyl-8-(8-methyldibenzofuran-2-yl)dibenzofuran;3-methyl-6-(8-methyldibenzofuran-2-yl)-9-phenylcarbazole;2-methyl-8-[3-(8-methyldibenzofuran-2-yl)phenyl]dibenzofuran;3-methyl-6-[8-(6-methyl-9-phenylcarbazol-3-yl)dibenzofuran-2-yl]-9-phenylcarbazole;2-methyl-8-(3-methylphenyl)dibenzofuran
CID 160962329
1-methyl-3-[4-(4-phenylphenyl)phenyl]benzene
CID 58879503

Frequently Asked Questions

What is the IUPAC name of 4,9,14-tris(3-methylphenyl)-3,8,13-triphenyl-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene?
The IUPAC name of 4,9,14-tris(3-methylphenyl)-3,8,13-triphenyl-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene (CID 139258312) is 4,9,14-tris(3-methylphenyl)-3,8,13-triphenyl-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene.
What is the SMILES notation for 4,9,14-tris(3-methylphenyl)-3,8,13-triphenyl-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene?
The canonical SMILES for 4,9,14-tris(3-methylphenyl)-3,8,13-triphenyl-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene is Cc1cccc(-c2cc3c(c4cc(-c5cccc(C)c5)n(-c5ccccc5)c4c4cc(-c5cccc(C)c5)n(-c5ccccc5)c34)n2-c2ccccc2)c1.
What is the InChIKey of 4,9,14-tris(3-methylphenyl)-3,8,13-triphenyl-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene?
The InChIKey is KCHKXEPXVNSROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H39N3/c1-34-16-13-19-37(28-34)46-31-43-49(52(46)40-22-7-4-8-23-40)44-32-47(38-20-14-17-35(2)29-38)54(42-26-11-6-12-27-42)51(44)45-33-48(39-21-15-18-36(3)30-39)53(50(43)45)41-24-9-5-10-25-41/h4-33H,1-3H3.
What are the key properties of 4,9,14-tris(3-methylphenyl)-3,8,13-triphenyl-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene?
4,9,14-tris(3-methylphenyl)-3,8,13-triphenyl-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene has a molecular weight of 693.89 g/mol, XLogP of 13.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9,14-tris(3-methylphenyl)-3,8,13-triphenyl-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene is sourced from PubChem (CID 139258312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).