12-(4-bromophenyl)-4,13,16-triazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,12,15(20),16,18-nonaene

C25H18BrN3 — CID 15265608

IUPAC12-(4-bromophenyl)-4,13,16-triazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,12,15(20),16,18-nonaene
SMILESBrc1ccc(-c2nc3c(c4c2CCc2cccnc2-4)CCc2cccnc2-3)cc1
InChIInChI=1S/C25H18BrN3/c26-18-9-5-17(6-10-18)22-19-11-7-15-3-1-13-27-23(15)21(19)20-12-8-16-4-2-14-28-24(16)25(20)29-22/h1-6,9-10,13-14H,7-8,11-12H2
InChIKeyZVCBFRDUJMETEA-UHFFFAOYSA-N
MW440.34 g/mol
LogP5.83
Rot. Bonds1

About 12-(4-bromophenyl)-4,13,16-triazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,12,15(20),16,18-nonaene

12-(4-bromophenyl)-4,13,16-triazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,12,15(20),16,18-nonaene (PubChem CID 15265608) has the molecular formula C25H18BrN3 and a molecular weight of 440.34 g/mol. Its IUPAC name is 12-(4-bromophenyl)-4,13,16-triazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,12,15(20),16,18-nonaene.

Molecular Properties

Compound Name12-(4-bromophenyl)-4,13,16-triazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,12,15(20),16,18-nonaene
PubChem CID15265608
Molecular FormulaC25H18BrN3
Molecular Weight440.34 g/mol
Exact Mass439.07
IUPAC Name12-(4-bromophenyl)-4,13,16-triazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,12,15(20),16,18-nonaene
SMILESBrc1ccc(-c2nc3c(c4c2CCc2cccnc2-4)CCc2cccnc2-3)cc1
InChIInChI=1S/C25H18BrN3/c26-18-9-5-17(6-10-18)22-19-11-7-15-3-1-13-27-23(15)21(19)20-12-8-16-4-2-14-28-24(16)25(20)29-22/h1-6,9-10,13-14H,7-8,11-12H2
InChIKeyZVCBFRDUJMETEA-UHFFFAOYSA-N
XLogP5.83
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.34
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 12-(4-bromophenyl)-4,13,16-triazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,12,15(20),16,18-nonaene with MolForge

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Related Compounds

2-(4-Bromophenyl)quinoxaline
CID 762079
N-(2-pyridylmethyl)-N-[[4-[(2-pyridylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 9807011
16,16-Bis(3-bromophenyl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride
CID 44324358
(8S)-N-(3-isoquinolylmethyl)-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 46888706
4'-(4-Bromophenyl)-2,2':6',2''-terpyridine
CID 10762837
8-(4-Bromophenyl)quinoline
CID 122474029
1-Phenyl-3-pyridin-2-yl-isoquinoline
CID 355189
(1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-(quinolin-4-ylmethyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 118718011
16,16-Bis(4-bromophenyl)-2-azoniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene chloride
CID 44324230
Terosite
CID 3015176
Quinoline, 3-(4-bromophenylbenzylidenamino)-
CID 581794
N'-[(6-bromo-1-isoquinolyl)methyl]-N'-[(3-methyl-2-pyridyl)methyl]butane-1,4-diamine
CID 172140648

Frequently Asked Questions

What is the IUPAC name of 12-(4-bromophenyl)-4,13,16-triazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,12,15(20),16,18-nonaene?
The IUPAC name of 12-(4-bromophenyl)-4,13,16-triazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,12,15(20),16,18-nonaene (CID 15265608) is 12-(4-bromophenyl)-4,13,16-triazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,12,15(20),16,18-nonaene.
What is the SMILES notation for 12-(4-bromophenyl)-4,13,16-triazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,12,15(20),16,18-nonaene?
The canonical SMILES for 12-(4-bromophenyl)-4,13,16-triazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,12,15(20),16,18-nonaene is Brc1ccc(-c2nc3c(c4c2CCc2cccnc2-4)CCc2cccnc2-3)cc1.
What is the InChIKey of 12-(4-bromophenyl)-4,13,16-triazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,12,15(20),16,18-nonaene?
The InChIKey is ZVCBFRDUJMETEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrN3/c26-18-9-5-17(6-10-18)22-19-11-7-15-3-1-13-27-23(15)21(19)20-12-8-16-4-2-14-28-24(16)25(20)29-22/h1-6,9-10,13-14H,7-8,11-12H2.
What are the key properties of 12-(4-bromophenyl)-4,13,16-triazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,12,15(20),16,18-nonaene?
12-(4-bromophenyl)-4,13,16-triazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,12,15(20),16,18-nonaene has a molecular weight of 440.34 g/mol, XLogP of 5.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-bromophenyl)-4,13,16-triazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,12,15(20),16,18-nonaene is sourced from PubChem (CID 15265608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).