(2E,4E,6E,8E)-5-ethenyl-2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-9-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-2-N,9-N-diphenylundeca-2,4,6,8,10-pentaene-2,9-diamine

C39H44N2 — CID 167206123

IUPAC(2E,4E,6E,8E)-5-ethenyl-2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-9-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-2-N,9-N-diphenylundeca-2,4,6,8,10-pentaene-2,9-diamine
SMILESC=C/C=C(\C=C/C)N(/C(C)=C/C=C(C=C)/C(C)=C/C=C(\C=C)N(C(/C=C\C)=C/C)c1ccccc1)c1ccccc1
InChIInChI=1S/C39H44N2/c1-9-21-35(13-5)41(39-26-19-16-20-27-39)36(14-6)31-28-32(7)34(12-4)30-29-33(8)40(37(22-10-2)23-11-3)38-24-17-15-18-25-38/h9-31H,2,4,6H2,1,3,5,7-8H3/b21-9-,23-11-,32-28+,33-29+,34-30+,35-13+,36-31+,37-22+
InChIKeyJPONDPZRWZRVMO-ZDPQDBMCSA-N
MW540.80 g/mol
LogP11.16
Rot. Bonds14

About (2E,4E,6E,8E)-5-ethenyl-2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-9-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-2-N,9-N-diphenylundeca-2,4,6,8,10-pentaene-2,9-diamine

(2E,4E,6E,8E)-5-ethenyl-2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-9-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-2-N,9-N-diphenylundeca-2,4,6,8,10-pentaene-2,9-diamine (PubChem CID 167206123) has the molecular formula C39H44N2 and a molecular weight of 540.80 g/mol. Its IUPAC name is (2E,4E,6E,8E)-5-ethenyl-2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-9-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-2-N,9-N-diphenylundeca-2,4,6,8,10-pentaene-2,9-diamine.

Molecular Properties

Compound Name(2E,4E,6E,8E)-5-ethenyl-2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-9-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-2-N,9-N-diphenylundeca-2,4,6,8,10-pentaene-2,9-diamine
PubChem CID167206123
Molecular FormulaC39H44N2
Molecular Weight540.80 g/mol
Exact Mass540.35
IUPAC Name(2E,4E,6E,8E)-5-ethenyl-2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-9-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-2-N,9-N-diphenylundeca-2,4,6,8,10-pentaene-2,9-diamine
SMILESC=C/C=C(\C=C/C)N(/C(C)=C/C=C(C=C)/C(C)=C/C=C(\C=C)N(C(/C=C\C)=C/C)c1ccccc1)c1ccccc1
InChIInChI=1S/C39H44N2/c1-9-21-35(13-5)41(39-26-19-16-20-27-39)36(14-6)31-28-32(7)34(12-4)30-29-33(8)40(37(22-10-2)23-11-3)38-24-17-15-18-25-38/h9-31H,2,4,6H2,1,3,5,7-8H3/b21-9-,23-11-,32-28+,33-29+,34-30+,35-13+,36-31+,37-22+
InChIKeyJPONDPZRWZRVMO-ZDPQDBMCSA-N
XLogP11.16
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.80
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,4E,6E,8E)-5-ethenyl-2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-9-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-2-N,9-N-diphenylundeca-2,4,6,8,10-pentaene-2,9-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-5-ethenyl-2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-9-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-2-N,9-N-diphenylundeca-2,4,6,8,10-pentaene-2,9-diamine?
The IUPAC name of (2E,4E,6E,8E)-5-ethenyl-2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-9-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-2-N,9-N-diphenylundeca-2,4,6,8,10-pentaene-2,9-diamine (CID 167206123) is (2E,4E,6E,8E)-5-ethenyl-2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-9-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-2-N,9-N-diphenylundeca-2,4,6,8,10-pentaene-2,9-diamine.
What is the SMILES notation for (2E,4E,6E,8E)-5-ethenyl-2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-9-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-2-N,9-N-diphenylundeca-2,4,6,8,10-pentaene-2,9-diamine?
The canonical SMILES for (2E,4E,6E,8E)-5-ethenyl-2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-9-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-2-N,9-N-diphenylundeca-2,4,6,8,10-pentaene-2,9-diamine is C=C/C=C(\C=C/C)N(/C(C)=C/C=C(C=C)/C(C)=C/C=C(\C=C)N(C(/C=C\C)=C/C)c1ccccc1)c1ccccc1.
What is the InChIKey of (2E,4E,6E,8E)-5-ethenyl-2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-9-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-2-N,9-N-diphenylundeca-2,4,6,8,10-pentaene-2,9-diamine?
The InChIKey is JPONDPZRWZRVMO-ZDPQDBMCSA-N. The full InChI is InChI=1S/C39H44N2/c1-9-21-35(13-5)41(39-26-19-16-20-27-39)36(14-6)31-28-32(7)34(12-4)30-29-33(8)40(37(22-10-2)23-11-3)38-24-17-15-18-25-38/h9-31H,2,4,6H2,1,3,5,7-8H3/b21-9-,23-11-,32-28+,33-29+,34-30+,35-13+,36-31+,37-22+.
What are the key properties of (2E,4E,6E,8E)-5-ethenyl-2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-9-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-2-N,9-N-diphenylundeca-2,4,6,8,10-pentaene-2,9-diamine?
(2E,4E,6E,8E)-5-ethenyl-2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-9-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-2-N,9-N-diphenylundeca-2,4,6,8,10-pentaene-2,9-diamine has a molecular weight of 540.80 g/mol, XLogP of 11.16, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-5-ethenyl-2-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-9-N-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methyl-2-N,9-N-diphenylundeca-2,4,6,8,10-pentaene-2,9-diamine is sourced from PubChem (CID 167206123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).