N-[(E)-2-[4-(13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-12-yl)-2-methyl-3-[(Z)-prop-1-enyl]naphthalen-1-yl]ethenyl]prop-2-en-1-imine

C40H30N2 — CID 129176388

IUPACN-[(E)-2-[4-(13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-12-yl)-2-methyl-3-[(Z)-prop-1-enyl]naphthalen-1-yl]ethenyl]prop-2-en-1-imine
SMILESC=C/C=N/C=C/c1c(C)c(/C=C\C)c(-c2nc3c4ccccc4ccc3c3c2ccc2ccccc23)c2ccccc12
InChIInChI=1S/C40H30N2/c1-4-12-30-26(3)29(23-25-41-24-5-2)33-17-10-11-18-34(33)38(30)40-36-22-19-27-13-6-8-15-31(27)37(36)35-21-20-28-14-7-9-16-32(28)39(35)42-40/h4-25H,2H2,1,3H3/b12-4-,25-23+,41-24+
InChIKeyWRZMJKOKLQVJIH-QRJVPOACSA-N
MW538.69 g/mol
LogP11.08
Rot. Bonds5

About N-[(E)-2-[4-(13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-12-yl)-2-methyl-3-[(Z)-prop-1-enyl]naphthalen-1-yl]ethenyl]prop-2-en-1-imine

N-[(E)-2-[4-(13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-12-yl)-2-methyl-3-[(Z)-prop-1-enyl]naphthalen-1-yl]ethenyl]prop-2-en-1-imine (PubChem CID 129176388) has the molecular formula C40H30N2 and a molecular weight of 538.69 g/mol. Its IUPAC name is N-[(E)-2-[4-(13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-12-yl)-2-methyl-3-[(Z)-prop-1-enyl]naphthalen-1-yl]ethenyl]prop-2-en-1-imine.

Molecular Properties

Compound NameN-[(E)-2-[4-(13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-12-yl)-2-methyl-3-[(Z)-prop-1-enyl]naphthalen-1-yl]ethenyl]prop-2-en-1-imine
PubChem CID129176388
Molecular FormulaC40H30N2
Molecular Weight538.69 g/mol
Exact Mass538.24
IUPAC NameN-[(E)-2-[4-(13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-12-yl)-2-methyl-3-[(Z)-prop-1-enyl]naphthalen-1-yl]ethenyl]prop-2-en-1-imine
SMILESC=C/C=N/C=C/c1c(C)c(/C=C\C)c(-c2nc3c4ccccc4ccc3c3c2ccc2ccccc23)c2ccccc12
InChIInChI=1S/C40H30N2/c1-4-12-30-26(3)29(23-25-41-24-5-2)33-17-10-11-18-34(33)38(30)40-36-22-19-27-13-6-8-15-31(27)37(36)35-21-20-28-14-7-9-16-32(28)39(35)42-40/h4-25H,2H2,1,3H3/b12-4-,25-23+,41-24+
InChIKeyWRZMJKOKLQVJIH-QRJVPOACSA-N
XLogP11.08
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.69
LogP ≤ 511.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-[(E)-2-[4-(13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-12-yl)-2-methyl-3-[(Z)-prop-1-enyl]naphthalen-1-yl]ethenyl]prop-2-en-1-imine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-[4-(13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-12-yl)-2-methyl-3-[(Z)-prop-1-enyl]naphthalen-1-yl]ethenyl]prop-2-en-1-imine?
The IUPAC name of N-[(E)-2-[4-(13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-12-yl)-2-methyl-3-[(Z)-prop-1-enyl]naphthalen-1-yl]ethenyl]prop-2-en-1-imine (CID 129176388) is N-[(E)-2-[4-(13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-12-yl)-2-methyl-3-[(Z)-prop-1-enyl]naphthalen-1-yl]ethenyl]prop-2-en-1-imine.
What is the SMILES notation for N-[(E)-2-[4-(13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-12-yl)-2-methyl-3-[(Z)-prop-1-enyl]naphthalen-1-yl]ethenyl]prop-2-en-1-imine?
The canonical SMILES for N-[(E)-2-[4-(13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-12-yl)-2-methyl-3-[(Z)-prop-1-enyl]naphthalen-1-yl]ethenyl]prop-2-en-1-imine is C=C/C=N/C=C/c1c(C)c(/C=C\C)c(-c2nc3c4ccccc4ccc3c3c2ccc2ccccc23)c2ccccc12.
What is the InChIKey of N-[(E)-2-[4-(13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-12-yl)-2-methyl-3-[(Z)-prop-1-enyl]naphthalen-1-yl]ethenyl]prop-2-en-1-imine?
The InChIKey is WRZMJKOKLQVJIH-QRJVPOACSA-N. The full InChI is InChI=1S/C40H30N2/c1-4-12-30-26(3)29(23-25-41-24-5-2)33-17-10-11-18-34(33)38(30)40-36-22-19-27-13-6-8-15-31(27)37(36)35-21-20-28-14-7-9-16-32(28)39(35)42-40/h4-25H,2H2,1,3H3/b12-4-,25-23+,41-24+.
What are the key properties of N-[(E)-2-[4-(13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-12-yl)-2-methyl-3-[(Z)-prop-1-enyl]naphthalen-1-yl]ethenyl]prop-2-en-1-imine?
N-[(E)-2-[4-(13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-12-yl)-2-methyl-3-[(Z)-prop-1-enyl]naphthalen-1-yl]ethenyl]prop-2-en-1-imine has a molecular weight of 538.69 g/mol, XLogP of 11.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-[4-(13-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-12-yl)-2-methyl-3-[(Z)-prop-1-enyl]naphthalen-1-yl]ethenyl]prop-2-en-1-imine is sourced from PubChem (CID 129176388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).