16-[4-(5-bromohexa-2,4-dien-2-yl)-6-(4-bromophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-5,10-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene

C48H36Br2N4 — CID 123575143

IUPAC16-[4-(5-bromohexa-2,4-dien-2-yl)-6-(4-bromophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-5,10-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
SMILESCC(Br)=CC=C(C)c1nc(-c2ccc(Br)cc2)nc(-c2ccc3c(c2)C(C)(C)c2cc(-c4ccccc4)cc4c5cc(-c6ccccc6)ccc5n-3c24)n1
InChIInChI=1S/C48H36Br2N4/c1-29(15-16-30(2)49)45-51-46(33-17-21-37(50)22-18-33)53-47(52-45)35-20-24-43-40(27-35)48(3,4)41-28-36(32-13-9-6-10-14-32)26-39-38-25-34(31-11-7-5-8-12-31)19-23-42(38)54(43)44(39)41/h5-28H,1-4H3
InChIKeyNHXQRVYOHMBLJB-UHFFFAOYSA-N
MW828.65 g/mol
LogP13.74
Rot. Bonds6

About 16-[4-(5-bromohexa-2,4-dien-2-yl)-6-(4-bromophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-5,10-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene

16-[4-(5-bromohexa-2,4-dien-2-yl)-6-(4-bromophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-5,10-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene (PubChem CID 123575143) has the molecular formula C48H36Br2N4 and a molecular weight of 828.65 g/mol. Its IUPAC name is 16-[4-(5-bromohexa-2,4-dien-2-yl)-6-(4-bromophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-5,10-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene.

Molecular Properties

Compound Name16-[4-(5-bromohexa-2,4-dien-2-yl)-6-(4-bromophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-5,10-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
PubChem CID123575143
Molecular FormulaC48H36Br2N4
Molecular Weight828.65 g/mol
Exact Mass826.13
IUPAC Name16-[4-(5-bromohexa-2,4-dien-2-yl)-6-(4-bromophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-5,10-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
SMILESCC(Br)=CC=C(C)c1nc(-c2ccc(Br)cc2)nc(-c2ccc3c(c2)C(C)(C)c2cc(-c4ccccc4)cc4c5cc(-c6ccccc6)ccc5n-3c24)n1
InChIInChI=1S/C48H36Br2N4/c1-29(15-16-30(2)49)45-51-46(33-17-21-37(50)22-18-33)53-47(52-45)35-20-24-43-40(27-35)48(3,4)41-28-36(32-13-9-6-10-14-32)26-39-38-25-34(31-11-7-5-8-12-31)19-23-42(38)54(43)44(39)41/h5-28H,1-4H3
InChIKeyNHXQRVYOHMBLJB-UHFFFAOYSA-N
XLogP13.74
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.65
LogP ≤ 513.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 16-[4-(5-bromohexa-2,4-dien-2-yl)-6-(4-bromophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-5,10-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene with MolForge

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Related Compounds

9-(4-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenyl)-9H-carbazole
CID 23527810
9-(4-(4,6-diphenyl-1,3,5-triazin-2-yl) phenyl)-N3, N3, N6, N6-tetraphenyl-9H-carbazole-3,6-diamine
CID 90211147
9-(4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methylphenyl)-3,6-dimethyl-9H-carbazole
CID 118670814
4-(4-Bromophenyl)-6-(9-methyl-9H-carbazol-3-yl)-pyrimidin-2-amine (5l)
CID 129626967
2-(4-bromophenyl)-4-(1-methyl-1H-benzo[d]imidazol-2-yl)quinoline
CID 7024920
9-[4-(4,6-Diphenyl-1,3,5-triazin-2-yl)-2-(trifluoromethyl)phenyl]carbazole
CID 169287117
9-(2-(4,6-Diphenyl-1,3,5-triazin-2-yl)-4-(trifluoromethyl)phenyl)-3,6-diphenyl-9h-carbazole
CID 177823350
6-(3-Indolo[1,2-c]quinazolin-6-ylphenyl)indolo[1,2-c]quinazoline
CID 45276940
9-[4-(4-Phenylquinazolin-2-yl)phenyl]carbazole
CID 57648233
3-(4,6-Diphenyl-1,3,5-triazin-2-yl)-9-phenyl-9H-carbazole
CID 70934583
9-(4-(4,6-Diphenyl-1,3,5-triazin-2-yl)phenyl)-3,6-diphenyl-9h-carbazole
CID 89797569
9-[3'-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1,1'-biphenyl]-3-yl]-9H-carbazole
CID 118330171

Frequently Asked Questions

What is the IUPAC name of 16-[4-(5-bromohexa-2,4-dien-2-yl)-6-(4-bromophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-5,10-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
The IUPAC name of 16-[4-(5-bromohexa-2,4-dien-2-yl)-6-(4-bromophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-5,10-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene (CID 123575143) is 16-[4-(5-bromohexa-2,4-dien-2-yl)-6-(4-bromophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-5,10-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene.
What is the SMILES notation for 16-[4-(5-bromohexa-2,4-dien-2-yl)-6-(4-bromophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-5,10-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
The canonical SMILES for 16-[4-(5-bromohexa-2,4-dien-2-yl)-6-(4-bromophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-5,10-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene is CC(Br)=CC=C(C)c1nc(-c2ccc(Br)cc2)nc(-c2ccc3c(c2)C(C)(C)c2cc(-c4ccccc4)cc4c5cc(-c6ccccc6)ccc5n-3c24)n1.
What is the InChIKey of 16-[4-(5-bromohexa-2,4-dien-2-yl)-6-(4-bromophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-5,10-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
The InChIKey is NHXQRVYOHMBLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36Br2N4/c1-29(15-16-30(2)49)45-51-46(33-17-21-37(50)22-18-33)53-47(52-45)35-20-24-43-40(27-35)48(3,4)41-28-36(32-13-9-6-10-14-32)26-39-38-25-34(31-11-7-5-8-12-31)19-23-42(38)54(43)44(39)41/h5-28H,1-4H3.
What are the key properties of 16-[4-(5-bromohexa-2,4-dien-2-yl)-6-(4-bromophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-5,10-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
16-[4-(5-bromohexa-2,4-dien-2-yl)-6-(4-bromophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-5,10-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene has a molecular weight of 828.65 g/mol, XLogP of 13.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[4-(5-bromohexa-2,4-dien-2-yl)-6-(4-bromophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-5,10-diphenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene is sourced from PubChem (CID 123575143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).