14-[5-(4b-methyl-8aH-carbazol-9-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohepta-1,3-dien-1-yl]-12,16-dimethyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene

C55H47N5 — CID 139439017

IUPAC14-[5-(4b-methyl-8aH-carbazol-9-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohepta-1,3-dien-1-yl]-12,16-dimethyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene
SMILESCC1=CC=CC2c3ccccc3-c3cccc(C)c3N(C3=CC=CC(N4c5ccccc5C5(C)C=CC=CC45)CC3c3nc(-c4ccccc4)nc(-c4ccccc4)n3)C12
InChIInChI=1S/C55H47N5/c1-36-19-16-28-43-41-26-10-11-27-42(41)44-29-17-20-37(2)51(44)60(50(36)43)47-32-18-25-40(59-48-31-13-12-30-46(48)55(3)34-15-14-33-49(55)59)35-45(47)54-57-52(38-21-6-4-7-22-38)56-53(58-54)39-23-8-5-9-24-39/h4-34,40,43,45,49-50H,35H2,1-3H3
InChIKeyXBPKGNMCOCGGJH-UHFFFAOYSA-N
MW778.02 g/mol
LogP12.24
Rot. Bonds5

About 14-[5-(4b-methyl-8aH-carbazol-9-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohepta-1,3-dien-1-yl]-12,16-dimethyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene

14-[5-(4b-methyl-8aH-carbazol-9-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohepta-1,3-dien-1-yl]-12,16-dimethyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene (PubChem CID 139439017) has the molecular formula C55H47N5 and a molecular weight of 778.02 g/mol. Its IUPAC name is 14-[5-(4b-methyl-8aH-carbazol-9-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohepta-1,3-dien-1-yl]-12,16-dimethyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene.

Molecular Properties

Compound Name14-[5-(4b-methyl-8aH-carbazol-9-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohepta-1,3-dien-1-yl]-12,16-dimethyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene
PubChem CID139439017
Molecular FormulaC55H47N5
Molecular Weight778.02 g/mol
Exact Mass777.38
IUPAC Name14-[5-(4b-methyl-8aH-carbazol-9-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohepta-1,3-dien-1-yl]-12,16-dimethyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene
SMILESCC1=CC=CC2c3ccccc3-c3cccc(C)c3N(C3=CC=CC(N4c5ccccc5C5(C)C=CC=CC45)CC3c3nc(-c4ccccc4)nc(-c4ccccc4)n3)C12
InChIInChI=1S/C55H47N5/c1-36-19-16-28-43-41-26-10-11-27-42(41)44-29-17-20-37(2)51(44)60(50(36)43)47-32-18-25-40(59-48-31-13-12-30-46(48)55(3)34-15-14-33-49(55)59)35-45(47)54-57-52(38-21-6-4-7-22-38)56-53(58-54)39-23-8-5-9-24-39/h4-34,40,43,45,49-50H,35H2,1-3H3
InChIKeyXBPKGNMCOCGGJH-UHFFFAOYSA-N
XLogP12.24
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.02
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 14-[5-(4b-methyl-8aH-carbazol-9-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohepta-1,3-dien-1-yl]-12,16-dimethyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene with MolForge

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Related Compounds

3-(4b-methyl-8aH-carbazol-9-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-6-(2,4,6-trimethylphenyl)carbazole
CID 146521279
9-[2-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-4a,9a-dihydrocarbazole
CID 166918873
2-[7-(4b,8a-dihydrotriphenylen-2-yl)dibenzothiophen-3-yl]-4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazine
CID 155002467
9,9-dimethyl-10-[4-[4-[2-methyl-3-[2-[2-(2-methylphenyl)phenyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]acridine
CID 130380034
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
5-[4-[4-(4b-methyl-9-phenyl-8aH-carbazol-2-yl)-6-dibenzofuran-2-yl-1,3,5-triazin-2-yl]naphtho[2,3-b][1]benzofuran-2-yl]benzo[b]carbazole
CID 167043609
10-(4a,9a-dihydrocarbazol-9-yl)-5-[5-[4-(1,2-dihydrophenanthren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]naphthalen-1-yl]-3,4,10,10a,11,11a-hexahydrobenzo[b]carbazole
CID 139570034
9-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]dibenzothiophen-3-yl]-4a,9a-dihydrocarbazole
CID 170086538
4-(4,6-diphenyl-1,3,5-triazin-2-yl)-20,20-dimethyl-1,4-diazaheptacyclo[13.11.1.02,14.03,11.05,10.019,27.021,26]heptacosa-2(14),3(11),6,8,12,15(27),16,18,21,23,25-undecaene
CID 71241834
12-cyclohexa-2,4-dien-1-yl-14-[5-(4,6-diphenylpyrimidin-2-yl)-2-pyridinyl]-16-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene
CID 70809031
2-(9a-methyl-5aH-dibenzothiophen-2-yl)-4-phenyl-6-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,3,5-triazine
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2-(5-methylcyclohexa-2,4-dien-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 134186431

Frequently Asked Questions

What is the IUPAC name of 14-[5-(4b-methyl-8aH-carbazol-9-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohepta-1,3-dien-1-yl]-12,16-dimethyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene?
The IUPAC name of 14-[5-(4b-methyl-8aH-carbazol-9-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohepta-1,3-dien-1-yl]-12,16-dimethyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene (CID 139439017) is 14-[5-(4b-methyl-8aH-carbazol-9-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohepta-1,3-dien-1-yl]-12,16-dimethyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene.
What is the SMILES notation for 14-[5-(4b-methyl-8aH-carbazol-9-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohepta-1,3-dien-1-yl]-12,16-dimethyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene?
The canonical SMILES for 14-[5-(4b-methyl-8aH-carbazol-9-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohepta-1,3-dien-1-yl]-12,16-dimethyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene is CC1=CC=CC2c3ccccc3-c3cccc(C)c3N(C3=CC=CC(N4c5ccccc5C5(C)C=CC=CC45)CC3c3nc(-c4ccccc4)nc(-c4ccccc4)n3)C12.
What is the InChIKey of 14-[5-(4b-methyl-8aH-carbazol-9-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohepta-1,3-dien-1-yl]-12,16-dimethyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene?
The InChIKey is XBPKGNMCOCGGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H47N5/c1-36-19-16-28-43-41-26-10-11-27-42(41)44-29-17-20-37(2)51(44)60(50(36)43)47-32-18-25-40(59-48-31-13-12-30-46(48)55(3)34-15-14-33-49(55)59)35-45(47)54-57-52(38-21-6-4-7-22-38)56-53(58-54)39-23-8-5-9-24-39/h4-34,40,43,45,49-50H,35H2,1-3H3.
What are the key properties of 14-[5-(4b-methyl-8aH-carbazol-9-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohepta-1,3-dien-1-yl]-12,16-dimethyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene?
14-[5-(4b-methyl-8aH-carbazol-9-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohepta-1,3-dien-1-yl]-12,16-dimethyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene has a molecular weight of 778.02 g/mol, XLogP of 12.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[5-(4b-methyl-8aH-carbazol-9-yl)-7-(4,6-diphenyl-1,3,5-triazin-2-yl)cyclohepta-1,3-dien-1-yl]-12,16-dimethyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,9,11,15,17-octaene is sourced from PubChem (CID 139439017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).