13,26-dibenzyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(27),11,14(28),24-tetraene;hydrochloride

C32H47ClN10 — CID 70693088

IUPAC13,26-dibenzyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(27),11,14(28),24-tetraene;hydrochloride
SMILESCl.c1ccc(Cn2nc3cc2CNCCNCCNCc2cc(n(Cc4ccccc4)n2)CNCCNCCNC3)cc1
InChIInChI=1S/C32H46N10.ClH/c1-3-7-27(8-4-1)25-41-31-19-29(39-41)21-35-15-11-34-14-18-38-24-32-20-30(22-36-16-12-33-13-17-37-23-31)40-42(32)26-28-9-5-2-6-10-28;/h1-10,19-20,33-38H,11-18,21-26H2;1H
InChIKeyYOUJLZCXQORJRW-UHFFFAOYSA-N
MW607.25 g/mol
LogP1.85
Rot. Bonds4

About 13,26-dibenzyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(27),11,14(28),24-tetraene;hydrochloride

13,26-dibenzyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(27),11,14(28),24-tetraene;hydrochloride (PubChem CID 70693088) has the molecular formula C32H47ClN10 and a molecular weight of 607.25 g/mol. Its IUPAC name is 13,26-dibenzyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(27),11,14(28),24-tetraene;hydrochloride.

Molecular Properties

Compound Name13,26-dibenzyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(27),11,14(28),24-tetraene;hydrochloride
PubChem CID70693088
Molecular FormulaC32H47ClN10
Molecular Weight607.25 g/mol
Exact Mass606.37
IUPAC Name13,26-dibenzyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(27),11,14(28),24-tetraene;hydrochloride
SMILESCl.c1ccc(Cn2nc3cc2CNCCNCCNCc2cc(n(Cc4ccccc4)n2)CNCCNCCNC3)cc1
InChIInChI=1S/C32H46N10.ClH/c1-3-7-27(8-4-1)25-41-31-19-29(39-41)21-35-15-11-34-14-18-38-24-32-20-30(22-36-16-12-33-13-17-37-23-31)40-42(32)26-28-9-5-2-6-10-28;/h1-10,19-20,33-38H,11-18,21-26H2;1H
InChIKeyYOUJLZCXQORJRW-UHFFFAOYSA-N
XLogP1.85
TPSA107.82 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.25
LogP ≤ 51.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 13,26-dibenzyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(27),11,14(28),24-tetraene;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13,26-dibenzyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(27),11,14(28),24-tetraene;hydrochloride?
The IUPAC name of 13,26-dibenzyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(27),11,14(28),24-tetraene;hydrochloride (CID 70693088) is 13,26-dibenzyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(27),11,14(28),24-tetraene;hydrochloride.
What is the SMILES notation for 13,26-dibenzyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(27),11,14(28),24-tetraene;hydrochloride?
The canonical SMILES for 13,26-dibenzyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(27),11,14(28),24-tetraene;hydrochloride is Cl.c1ccc(Cn2nc3cc2CNCCNCCNCc2cc(n(Cc4ccccc4)n2)CNCCNCCNC3)cc1.
What is the InChIKey of 13,26-dibenzyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(27),11,14(28),24-tetraene;hydrochloride?
The InChIKey is YOUJLZCXQORJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N10.ClH/c1-3-7-27(8-4-1)25-41-31-19-29(39-41)21-35-15-11-34-14-18-38-24-32-20-30(22-36-16-12-33-13-17-37-23-31)40-42(32)26-28-9-5-2-6-10-28;/h1-10,19-20,33-38H,11-18,21-26H2;1H.
What are the key properties of 13,26-dibenzyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(27),11,14(28),24-tetraene;hydrochloride?
13,26-dibenzyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(27),11,14(28),24-tetraene;hydrochloride has a molecular weight of 607.25 g/mol, XLogP of 1.85, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 13,26-dibenzyl-3,6,9,12,13,16,19,22,25,26-decazatricyclo[22.2.1.111,14]octacosa-1(27),11,14(28),24-tetraene;hydrochloride is sourced from PubChem (CID 70693088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).