8-[3-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-15-[3-[(2E,4Z)-nona-2,4-dien-2-yl]phenyl]-8,15-diazatetracyclo[14.4.0.02,7.09,14]icosa-1(20),2,4,6,9,11,13,16,18-nonaene

C49H43N5 — CID 145223335

IUPAC8-[3-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-15-[3-[(2E,4Z)-nona-2,4-dien-2-yl]phenyl]-8,15-diazatetracyclo[14.4.0.02,7.09,14]icosa-1(20),2,4,6,9,11,13,16,18-nonaene
SMILESCCCC/C=C\C=C(/C)c1cccc(-n2c3ccccc3c3ccccc3n(-c3cccc(-c4nc(C)nc(-c5ccccc5)n4)c3)c3ccccc32)c1
InChIInChI=1S/C49H43N5/c1-4-5-6-7-9-20-35(2)38-23-18-25-40(33-38)53-44-29-14-12-27-42(44)43-28-13-15-30-45(43)54(47-32-17-16-31-46(47)53)41-26-19-24-39(34-41)49-51-36(3)50-48(52-49)37-21-10-8-11-22-37/h7-34H,4-6H2,1-3H3/b9-7-,35-20+
InChIKeyPJUVWHOBCLVCDS-WQLKAFSYSA-N
MW701.92 g/mol
LogP12.83
Rot. Bonds9

About 8-[3-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-15-[3-[(2E,4Z)-nona-2,4-dien-2-yl]phenyl]-8,15-diazatetracyclo[14.4.0.02,7.09,14]icosa-1(20),2,4,6,9,11,13,16,18-nonaene

8-[3-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-15-[3-[(2E,4Z)-nona-2,4-dien-2-yl]phenyl]-8,15-diazatetracyclo[14.4.0.02,7.09,14]icosa-1(20),2,4,6,9,11,13,16,18-nonaene (PubChem CID 145223335) has the molecular formula C49H43N5 and a molecular weight of 701.92 g/mol. Its IUPAC name is 8-[3-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-15-[3-[(2E,4Z)-nona-2,4-dien-2-yl]phenyl]-8,15-diazatetracyclo[14.4.0.02,7.09,14]icosa-1(20),2,4,6,9,11,13,16,18-nonaene.

Molecular Properties

Compound Name8-[3-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-15-[3-[(2E,4Z)-nona-2,4-dien-2-yl]phenyl]-8,15-diazatetracyclo[14.4.0.02,7.09,14]icosa-1(20),2,4,6,9,11,13,16,18-nonaene
PubChem CID145223335
Molecular FormulaC49H43N5
Molecular Weight701.92 g/mol
Exact Mass701.35
IUPAC Name8-[3-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-15-[3-[(2E,4Z)-nona-2,4-dien-2-yl]phenyl]-8,15-diazatetracyclo[14.4.0.02,7.09,14]icosa-1(20),2,4,6,9,11,13,16,18-nonaene
SMILESCCCC/C=C\C=C(/C)c1cccc(-n2c3ccccc3c3ccccc3n(-c3cccc(-c4nc(C)nc(-c5ccccc5)n4)c3)c3ccccc32)c1
InChIInChI=1S/C49H43N5/c1-4-5-6-7-9-20-35(2)38-23-18-25-40(33-38)53-44-29-14-12-27-42(44)43-28-13-15-30-45(43)54(47-32-17-16-31-46(47)53)41-26-19-24-39(34-41)49-51-36(3)50-48(52-49)37-21-10-8-11-22-37/h7-34H,4-6H2,1-3H3/b9-7-,35-20+
InChIKeyPJUVWHOBCLVCDS-WQLKAFSYSA-N
XLogP12.83
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.92
LogP ≤ 512.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 8-[3-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-15-[3-[(2E,4Z)-nona-2,4-dien-2-yl]phenyl]-8,15-diazatetracyclo[14.4.0.02,7.09,14]icosa-1(20),2,4,6,9,11,13,16,18-nonaene with MolForge

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Related Compounds

9-[3-[4-[3-[(2E,4Z)-6-carbazol-9-ylhepta-2,4,6-trien-2-yl]phenyl]-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]carbazole
CID 167027233
11-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-(3-phenylphenyl)indolo[3,2-b]carbazole
CID 121385500
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]carbazole
CID 58511626
9-[3-[4-[3-(3-carbazol-9-ylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 118901387
9-[3-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole
CID 153208818
2,7-di(carbazol-9-yl)-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 146179701
9-[3-[4-(3-carbazol-9-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 118901354
5-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-7-phenylindolo[2,3-b]carbazole
CID 169014900
3-carbazol-9-yl-9-[3-[4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 146828085
9-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 166889355
3-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole;3-[9-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 158317836
3-(3-carbazol-9-ylphenyl)-6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole
CID 58943700

Frequently Asked Questions

What is the IUPAC name of 8-[3-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-15-[3-[(2E,4Z)-nona-2,4-dien-2-yl]phenyl]-8,15-diazatetracyclo[14.4.0.02,7.09,14]icosa-1(20),2,4,6,9,11,13,16,18-nonaene?
The IUPAC name of 8-[3-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-15-[3-[(2E,4Z)-nona-2,4-dien-2-yl]phenyl]-8,15-diazatetracyclo[14.4.0.02,7.09,14]icosa-1(20),2,4,6,9,11,13,16,18-nonaene (CID 145223335) is 8-[3-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-15-[3-[(2E,4Z)-nona-2,4-dien-2-yl]phenyl]-8,15-diazatetracyclo[14.4.0.02,7.09,14]icosa-1(20),2,4,6,9,11,13,16,18-nonaene.
What is the SMILES notation for 8-[3-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-15-[3-[(2E,4Z)-nona-2,4-dien-2-yl]phenyl]-8,15-diazatetracyclo[14.4.0.02,7.09,14]icosa-1(20),2,4,6,9,11,13,16,18-nonaene?
The canonical SMILES for 8-[3-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-15-[3-[(2E,4Z)-nona-2,4-dien-2-yl]phenyl]-8,15-diazatetracyclo[14.4.0.02,7.09,14]icosa-1(20),2,4,6,9,11,13,16,18-nonaene is CCCC/C=C\C=C(/C)c1cccc(-n2c3ccccc3c3ccccc3n(-c3cccc(-c4nc(C)nc(-c5ccccc5)n4)c3)c3ccccc32)c1.
What is the InChIKey of 8-[3-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-15-[3-[(2E,4Z)-nona-2,4-dien-2-yl]phenyl]-8,15-diazatetracyclo[14.4.0.02,7.09,14]icosa-1(20),2,4,6,9,11,13,16,18-nonaene?
The InChIKey is PJUVWHOBCLVCDS-WQLKAFSYSA-N. The full InChI is InChI=1S/C49H43N5/c1-4-5-6-7-9-20-35(2)38-23-18-25-40(33-38)53-44-29-14-12-27-42(44)43-28-13-15-30-45(43)54(47-32-17-16-31-46(47)53)41-26-19-24-39(34-41)49-51-36(3)50-48(52-49)37-21-10-8-11-22-37/h7-34H,4-6H2,1-3H3/b9-7-,35-20+.
What are the key properties of 8-[3-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-15-[3-[(2E,4Z)-nona-2,4-dien-2-yl]phenyl]-8,15-diazatetracyclo[14.4.0.02,7.09,14]icosa-1(20),2,4,6,9,11,13,16,18-nonaene?
8-[3-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-15-[3-[(2E,4Z)-nona-2,4-dien-2-yl]phenyl]-8,15-diazatetracyclo[14.4.0.02,7.09,14]icosa-1(20),2,4,6,9,11,13,16,18-nonaene has a molecular weight of 701.92 g/mol, XLogP of 12.83, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(4-methyl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-15-[3-[(2E,4Z)-nona-2,4-dien-2-yl]phenyl]-8,15-diazatetracyclo[14.4.0.02,7.09,14]icosa-1(20),2,4,6,9,11,13,16,18-nonaene is sourced from PubChem (CID 145223335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).