13-(4-bromophenyl)-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene

C25H18BrN3 — CID 11430592

IUPAC13-(4-bromophenyl)-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene
SMILESBrc1ccc(-c2c3c(nc4c2CCc2cccnc2-4)-c2ncccc2CC3)cc1
InChIInChI=1S/C25H18BrN3/c26-18-9-5-15(6-10-18)21-19-11-7-16-3-1-13-27-22(16)24(19)29-25-20(21)12-8-17-4-2-14-28-23(17)25/h1-6,9-10,13-14H,7-8,11-12H2
InChIKeyFABFLHCXDHJZEF-UHFFFAOYSA-N
MW440.34 g/mol
LogP5.83
Rot. Bonds1

About 13-(4-bromophenyl)-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene

13-(4-bromophenyl)-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene (PubChem CID 11430592) has the molecular formula C25H18BrN3 and a molecular weight of 440.34 g/mol. Its IUPAC name is 13-(4-bromophenyl)-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene.

Molecular Properties

Compound Name13-(4-bromophenyl)-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene
PubChem CID11430592
Molecular FormulaC25H18BrN3
Molecular Weight440.34 g/mol
Exact Mass439.07
IUPAC Name13-(4-bromophenyl)-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene
SMILESBrc1ccc(-c2c3c(nc4c2CCc2cccnc2-4)-c2ncccc2CC3)cc1
InChIInChI=1S/C25H18BrN3/c26-18-9-5-15(6-10-18)21-19-11-7-16-3-1-13-27-22(16)24(19)29-25-20(21)12-8-17-4-2-14-28-23(17)25/h1-6,9-10,13-14H,7-8,11-12H2
InChIKeyFABFLHCXDHJZEF-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 13-(4-bromophenyl)-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene with MolForge

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Related Compounds

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CID 72812
2-(4-Bromophenyl)quinoxaline
CID 762079
2,6-Bis(2-pyridyl)-4-phenylpyridine
CID 4407216
N-(2-pyridylmethyl)-N-[[4-[(2-pyridylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 9807011
N-(2-pyridylmethyl)-N'-[[4-[(2-pyridylmethylamino)methyl]phenyl]methyl]-N'-(5,6,7,8-tetrahydroquinolin-8-yl)ethane-1,2-diamine
CID 9894353
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
4'-(4-Methylphenyl)-2,2'-6',2''-terpyridine
CID 146114
(8S)-N-(3-isoquinolylmethyl)-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 46888706
N-[2-(2-pyridyl)ethyl]-N-[[4-[(2-pyridylmethylamino)methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 9828839
4-(4-Methylphenyl)-2-(6-(2-pyridyl)(2-pyridyl))pyridine
CID 20787103
4'-(4-Bromophenyl)-2,2':6',2''-terpyridine
CID 10762837
8-(4-Bromophenyl)quinoline
CID 122474029

Frequently Asked Questions

What is the IUPAC name of 13-(4-bromophenyl)-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene?
The IUPAC name of 13-(4-bromophenyl)-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene (CID 11430592) is 13-(4-bromophenyl)-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene.
What is the SMILES notation for 13-(4-bromophenyl)-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene?
The canonical SMILES for 13-(4-bromophenyl)-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene is Brc1ccc(-c2c3c(nc4c2CCc2cccnc2-4)-c2ncccc2CC3)cc1.
What is the InChIKey of 13-(4-bromophenyl)-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene?
The InChIKey is FABFLHCXDHJZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrN3/c26-18-9-5-15(6-10-18)21-19-11-7-16-3-1-13-27-22(16)24(19)29-25-20(21)12-8-17-4-2-14-28-23(17)25/h1-6,9-10,13-14H,7-8,11-12H2.
What are the key properties of 13-(4-bromophenyl)-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene?
13-(4-bromophenyl)-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-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 13-(4-bromophenyl)-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene is sourced from PubChem (CID 11430592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).