13-amino-6,19-bis(hept-6-enoxy)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12-carbonitrile

C37H42N2O2 — CID 142316267

IUPAC13-amino-6,19-bis(hept-6-enoxy)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12-carbonitrile
SMILESC=CCCCCCOc1ccc2c(c1)CCc1c(N)c(C#N)c3c(c1-2)-c1ccc(OCCCCCC=C)cc1CC3
InChIInChI=1S/C37H42N2O2/c1-3-5-7-9-11-21-40-28-15-19-30-26(23-28)13-17-32-34(25-38)37(39)33-18-14-27-24-29(41-22-12-10-8-6-4-2)16-20-31(27)36(33)35(30)32/h3-4,15-16,19-20,23-24H,1-2,5-14,17-18,21-22,39H2
InChIKeyBSFXHTAMLFZVBA-UHFFFAOYSA-N
MW546.76 g/mol
LogP8.92
Rot. Bonds14

About 13-amino-6,19-bis(hept-6-enoxy)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12-carbonitrile

13-amino-6,19-bis(hept-6-enoxy)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12-carbonitrile (PubChem CID 142316267) has the molecular formula C37H42N2O2 and a molecular weight of 546.76 g/mol. Its IUPAC name is 13-amino-6,19-bis(hept-6-enoxy)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12-carbonitrile.

Molecular Properties

Compound Name13-amino-6,19-bis(hept-6-enoxy)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12-carbonitrile
PubChem CID142316267
Molecular FormulaC37H42N2O2
Molecular Weight546.76 g/mol
Exact Mass546.32
IUPAC Name13-amino-6,19-bis(hept-6-enoxy)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12-carbonitrile
SMILESC=CCCCCCOc1ccc2c(c1)CCc1c(N)c(C#N)c3c(c1-2)-c1ccc(OCCCCCC=C)cc1CC3
InChIInChI=1S/C37H42N2O2/c1-3-5-7-9-11-21-40-28-15-19-30-26(23-28)13-17-32-34(25-38)37(39)33-18-14-27-24-29(41-22-12-10-8-6-4-2)16-20-31(27)36(33)35(30)32/h3-4,15-16,19-20,23-24H,1-2,5-14,17-18,21-22,39H2
InChIKeyBSFXHTAMLFZVBA-UHFFFAOYSA-N
XLogP8.92
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.76
LogP ≤ 58.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 13-amino-6,19-bis(hept-6-enoxy)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-amino-6,19-bis(hept-6-enoxy)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12-carbonitrile?
The IUPAC name of 13-amino-6,19-bis(hept-6-enoxy)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12-carbonitrile (CID 142316267) is 13-amino-6,19-bis(hept-6-enoxy)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12-carbonitrile.
What is the SMILES notation for 13-amino-6,19-bis(hept-6-enoxy)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12-carbonitrile?
The canonical SMILES for 13-amino-6,19-bis(hept-6-enoxy)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12-carbonitrile is C=CCCCCCOc1ccc2c(c1)CCc1c(N)c(C#N)c3c(c1-2)-c1ccc(OCCCCCC=C)cc1CC3.
What is the InChIKey of 13-amino-6,19-bis(hept-6-enoxy)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12-carbonitrile?
The InChIKey is BSFXHTAMLFZVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N2O2/c1-3-5-7-9-11-21-40-28-15-19-30-26(23-28)13-17-32-34(25-38)37(39)33-18-14-27-24-29(41-22-12-10-8-6-4-2)16-20-31(27)36(33)35(30)32/h3-4,15-16,19-20,23-24H,1-2,5-14,17-18,21-22,39H2.
What are the key properties of 13-amino-6,19-bis(hept-6-enoxy)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12-carbonitrile?
13-amino-6,19-bis(hept-6-enoxy)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12-carbonitrile has a molecular weight of 546.76 g/mol, XLogP of 8.92, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-amino-6,19-bis(hept-6-enoxy)pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12-carbonitrile is sourced from PubChem (CID 142316267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).