(2Z,6Z,11Z,17E)-21-ethyl-2,7,12,17-tetraphenyl-23,24,25-triazapentacyclo[16.2.2.13,6.18,11.113,16]pentacosa-1(21),2,4,6,8(24),9,11,13,15,17,19-undecaene;molecular hydrogen

C48H41N3 — CID 142967395

IUPAC(2Z,6Z,11Z,17E)-21-ethyl-2,7,12,17-tetraphenyl-23,24,25-triazapentacyclo[16.2.2.13,6.18,11.113,16]pentacosa-1(21),2,4,6,8(24),9,11,13,15,17,19-undecaene;molecular hydrogen
SMILESCCC1=C2C=C/C(=C(\c3ccccc3)c3ccc([nH]3)/C(c3ccccc3)=C3/C=CC(=N3)/C(c3ccccc3)=c3/cc/c([nH]3)=C/2c2ccccc2)C1.[H][H].[H][H]
InChIInChI=1S/C48H37N3.2H2/c1-2-32-31-37-23-24-38(32)46(34-17-9-4-10-18-34)40-26-28-42(50-40)48(36-21-13-6-14-22-36)44-30-29-43(51-44)47(35-19-11-5-12-20-35)41-27-25-39(49-41)45(37)33-15-7-3-8-16-33;;/h3-30,49-50H,2,31H2,1H3;2*1H/b45-37-,46-40-,47-43-,48-42-;;
InChIKeyMSJVNQCXTIYBGG-MSZPXVNYSA-N
MW659.88 g/mol
LogP10.19
Rot. Bonds5

About (2Z,6Z,11Z,17E)-21-ethyl-2,7,12,17-tetraphenyl-23,24,25-triazapentacyclo[16.2.2.13,6.18,11.113,16]pentacosa-1(21),2,4,6,8(24),9,11,13,15,17,19-undecaene;molecular hydrogen

(2Z,6Z,11Z,17E)-21-ethyl-2,7,12,17-tetraphenyl-23,24,25-triazapentacyclo[16.2.2.13,6.18,11.113,16]pentacosa-1(21),2,4,6,8(24),9,11,13,15,17,19-undecaene;molecular hydrogen (PubChem CID 142967395) has the molecular formula C48H41N3 and a molecular weight of 659.88 g/mol. Its IUPAC name is (2Z,6Z,11Z,17E)-21-ethyl-2,7,12,17-tetraphenyl-23,24,25-triazapentacyclo[16.2.2.13,6.18,11.113,16]pentacosa-1(21),2,4,6,8(24),9,11,13,15,17,19-undecaene;molecular hydrogen.

Molecular Properties

Compound Name(2Z,6Z,11Z,17E)-21-ethyl-2,7,12,17-tetraphenyl-23,24,25-triazapentacyclo[16.2.2.13,6.18,11.113,16]pentacosa-1(21),2,4,6,8(24),9,11,13,15,17,19-undecaene;molecular hydrogen
PubChem CID142967395
Molecular FormulaC48H41N3
Molecular Weight659.88 g/mol
Exact Mass659.33
IUPAC Name(2Z,6Z,11Z,17E)-21-ethyl-2,7,12,17-tetraphenyl-23,24,25-triazapentacyclo[16.2.2.13,6.18,11.113,16]pentacosa-1(21),2,4,6,8(24),9,11,13,15,17,19-undecaene;molecular hydrogen
SMILESCCC1=C2C=C/C(=C(\c3ccccc3)c3ccc([nH]3)/C(c3ccccc3)=C3/C=CC(=N3)/C(c3ccccc3)=c3/cc/c([nH]3)=C/2c2ccccc2)C1.[H][H].[H][H]
InChIInChI=1S/C48H37N3.2H2/c1-2-32-31-37-23-24-38(32)46(34-17-9-4-10-18-34)40-26-28-42(50-40)48(36-21-13-6-14-22-36)44-30-29-43(51-44)47(35-19-11-5-12-20-35)41-27-25-39(49-41)45(37)33-15-7-3-8-16-33;;/h3-30,49-50H,2,31H2,1H3;2*1H/b45-37-,46-40-,47-43-,48-42-;;
InChIKeyMSJVNQCXTIYBGG-MSZPXVNYSA-N
XLogP10.19
TPSA43.94 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.88
LogP ≤ 510.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze (2Z,6Z,11Z,17E)-21-ethyl-2,7,12,17-tetraphenyl-23,24,25-triazapentacyclo[16.2.2.13,6.18,11.113,16]pentacosa-1(21),2,4,6,8(24),9,11,13,15,17,19-undecaene;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,6Z,11Z,17E)-21-ethyl-2,7,12,17-tetraphenyl-23,24,25-triazapentacyclo[16.2.2.13,6.18,11.113,16]pentacosa-1(21),2,4,6,8(24),9,11,13,15,17,19-undecaene;molecular hydrogen?
The IUPAC name of (2Z,6Z,11Z,17E)-21-ethyl-2,7,12,17-tetraphenyl-23,24,25-triazapentacyclo[16.2.2.13,6.18,11.113,16]pentacosa-1(21),2,4,6,8(24),9,11,13,15,17,19-undecaene;molecular hydrogen (CID 142967395) is (2Z,6Z,11Z,17E)-21-ethyl-2,7,12,17-tetraphenyl-23,24,25-triazapentacyclo[16.2.2.13,6.18,11.113,16]pentacosa-1(21),2,4,6,8(24),9,11,13,15,17,19-undecaene;molecular hydrogen.
What is the SMILES notation for (2Z,6Z,11Z,17E)-21-ethyl-2,7,12,17-tetraphenyl-23,24,25-triazapentacyclo[16.2.2.13,6.18,11.113,16]pentacosa-1(21),2,4,6,8(24),9,11,13,15,17,19-undecaene;molecular hydrogen?
The canonical SMILES for (2Z,6Z,11Z,17E)-21-ethyl-2,7,12,17-tetraphenyl-23,24,25-triazapentacyclo[16.2.2.13,6.18,11.113,16]pentacosa-1(21),2,4,6,8(24),9,11,13,15,17,19-undecaene;molecular hydrogen is CCC1=C2C=C/C(=C(\c3ccccc3)c3ccc([nH]3)/C(c3ccccc3)=C3/C=CC(=N3)/C(c3ccccc3)=c3/cc/c([nH]3)=C/2c2ccccc2)C1.[H][H].[H][H].
What is the InChIKey of (2Z,6Z,11Z,17E)-21-ethyl-2,7,12,17-tetraphenyl-23,24,25-triazapentacyclo[16.2.2.13,6.18,11.113,16]pentacosa-1(21),2,4,6,8(24),9,11,13,15,17,19-undecaene;molecular hydrogen?
The InChIKey is MSJVNQCXTIYBGG-MSZPXVNYSA-N. The full InChI is InChI=1S/C48H37N3.2H2/c1-2-32-31-37-23-24-38(32)46(34-17-9-4-10-18-34)40-26-28-42(50-40)48(36-21-13-6-14-22-36)44-30-29-43(51-44)47(35-19-11-5-12-20-35)41-27-25-39(49-41)45(37)33-15-7-3-8-16-33;;/h3-30,49-50H,2,31H2,1H3;2*1H/b45-37-,46-40-,47-43-,48-42-;;.
What are the key properties of (2Z,6Z,11Z,17E)-21-ethyl-2,7,12,17-tetraphenyl-23,24,25-triazapentacyclo[16.2.2.13,6.18,11.113,16]pentacosa-1(21),2,4,6,8(24),9,11,13,15,17,19-undecaene;molecular hydrogen?
(2Z,6Z,11Z,17E)-21-ethyl-2,7,12,17-tetraphenyl-23,24,25-triazapentacyclo[16.2.2.13,6.18,11.113,16]pentacosa-1(21),2,4,6,8(24),9,11,13,15,17,19-undecaene;molecular hydrogen has a molecular weight of 659.88 g/mol, XLogP of 10.19, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,6Z,11Z,17E)-21-ethyl-2,7,12,17-tetraphenyl-23,24,25-triazapentacyclo[16.2.2.13,6.18,11.113,16]pentacosa-1(21),2,4,6,8(24),9,11,13,15,17,19-undecaene;molecular hydrogen is sourced from PubChem (CID 142967395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).