1-N-[(1E)-hexa-1,5-dienyl]-4-N-hexa-1,5-dien-3-yl-4-N-(4-prop-2-enyl-4,5,6,6a,7,9b-hexahydro-3aH-phenalen-1-yl)-1-N-(2-tricyclo[9.3.1.14,8]hexadeca-1(15),4(16),5,13-tetraenyl)cyclohexa-1,3-diene-1,4-diamine

C50H62N2 — CID 59524005

IUPAC1-N-[(1E)-hexa-1,5-dienyl]-4-N-hexa-1,5-dien-3-yl-4-N-(4-prop-2-enyl-4,5,6,6a,7,9b-hexahydro-3aH-phenalen-1-yl)-1-N-(2-tricyclo[9.3.1.14,8]hexadeca-1(15),4(16),5,13-tetraenyl)cyclohexa-1,3-diene-1,4-diamine
SMILESC=CCC/C=C/N(C1=CC=C(N(C2=C3C=CCC4CCC(CC=C)C(C=C2)C34)C(C=C)CC=C)CC1)C1CC2=CC(CC=C2)CCC2C=C1C=CC2
InChIInChI=1S/C50H62N2/c1-5-9-10-11-33-51(49-36-39-19-12-17-37(34-39)23-24-38-18-13-21-42(49)35-38)44-27-29-45(30-28-44)52(43(8-4)16-7-3)48-32-31-46-40(15-6-2)25-26-41-20-14-22-47(48)50(41)46/h5-8,11-14,19,21-22,27,29,31-35,37-38,40-41,43,46,49-50H,1-4,9-10,15-18,20,23-26,28,30,36H2/b33-11+
InChIKeyXTZVSQQETYAHAD-RRDBNTQTSA-N
MW691.06 g/mol
LogP12.94
Rot. Bonds14

About 1-N-[(1E)-hexa-1,5-dienyl]-4-N-hexa-1,5-dien-3-yl-4-N-(4-prop-2-enyl-4,5,6,6a,7,9b-hexahydro-3aH-phenalen-1-yl)-1-N-(2-tricyclo[9.3.1.14,8]hexadeca-1(15),4(16),5,13-tetraenyl)cyclohexa-1,3-diene-1,4-diamine

1-N-[(1E)-hexa-1,5-dienyl]-4-N-hexa-1,5-dien-3-yl-4-N-(4-prop-2-enyl-4,5,6,6a,7,9b-hexahydro-3aH-phenalen-1-yl)-1-N-(2-tricyclo[9.3.1.14,8]hexadeca-1(15),4(16),5,13-tetraenyl)cyclohexa-1,3-diene-1,4-diamine (PubChem CID 59524005) has the molecular formula C50H62N2 and a molecular weight of 691.06 g/mol. Its IUPAC name is 1-N-[(1E)-hexa-1,5-dienyl]-4-N-hexa-1,5-dien-3-yl-4-N-(4-prop-2-enyl-4,5,6,6a,7,9b-hexahydro-3aH-phenalen-1-yl)-1-N-(2-tricyclo[9.3.1.14,8]hexadeca-1(15),4(16),5,13-tetraenyl)cyclohexa-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name1-N-[(1E)-hexa-1,5-dienyl]-4-N-hexa-1,5-dien-3-yl-4-N-(4-prop-2-enyl-4,5,6,6a,7,9b-hexahydro-3aH-phenalen-1-yl)-1-N-(2-tricyclo[9.3.1.14,8]hexadeca-1(15),4(16),5,13-tetraenyl)cyclohexa-1,3-diene-1,4-diamine
PubChem CID59524005
Molecular FormulaC50H62N2
Molecular Weight691.06 g/mol
Exact Mass690.49
IUPAC Name1-N-[(1E)-hexa-1,5-dienyl]-4-N-hexa-1,5-dien-3-yl-4-N-(4-prop-2-enyl-4,5,6,6a,7,9b-hexahydro-3aH-phenalen-1-yl)-1-N-(2-tricyclo[9.3.1.14,8]hexadeca-1(15),4(16),5,13-tetraenyl)cyclohexa-1,3-diene-1,4-diamine
SMILESC=CCC/C=C/N(C1=CC=C(N(C2=C3C=CCC4CCC(CC=C)C(C=C2)C34)C(C=C)CC=C)CC1)C1CC2=CC(CC=C2)CCC2C=C1C=CC2
InChIInChI=1S/C50H62N2/c1-5-9-10-11-33-51(49-36-39-19-12-17-37(34-39)23-24-38-18-13-21-42(49)35-38)44-27-29-45(30-28-44)52(43(8-4)16-7-3)48-32-31-46-40(15-6-2)25-26-41-20-14-22-47(48)50(41)46/h5-8,11-14,19,21-22,27,29,31-35,37-38,40-41,43,46,49-50H,1-4,9-10,15-18,20,23-26,28,30,36H2/b33-11+
InChIKeyXTZVSQQETYAHAD-RRDBNTQTSA-N
XLogP12.94
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.06
LogP ≤ 512.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-N-[(1E)-hexa-1,5-dienyl]-4-N-hexa-1,5-dien-3-yl-4-N-(4-prop-2-enyl-4,5,6,6a,7,9b-hexahydro-3aH-phenalen-1-yl)-1-N-(2-tricyclo[9.3.1.14,8]hexadeca-1(15),4(16),5,13-tetraenyl)cyclohexa-1,3-diene-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(1E)-hexa-1,5-dienyl]-4-N-hexa-1,5-dien-3-yl-4-N-(4-prop-2-enyl-4,5,6,6a,7,9b-hexahydro-3aH-phenalen-1-yl)-1-N-(2-tricyclo[9.3.1.14,8]hexadeca-1(15),4(16),5,13-tetraenyl)cyclohexa-1,3-diene-1,4-diamine?
The IUPAC name of 1-N-[(1E)-hexa-1,5-dienyl]-4-N-hexa-1,5-dien-3-yl-4-N-(4-prop-2-enyl-4,5,6,6a,7,9b-hexahydro-3aH-phenalen-1-yl)-1-N-(2-tricyclo[9.3.1.14,8]hexadeca-1(15),4(16),5,13-tetraenyl)cyclohexa-1,3-diene-1,4-diamine (CID 59524005) is 1-N-[(1E)-hexa-1,5-dienyl]-4-N-hexa-1,5-dien-3-yl-4-N-(4-prop-2-enyl-4,5,6,6a,7,9b-hexahydro-3aH-phenalen-1-yl)-1-N-(2-tricyclo[9.3.1.14,8]hexadeca-1(15),4(16),5,13-tetraenyl)cyclohexa-1,3-diene-1,4-diamine.
What is the SMILES notation for 1-N-[(1E)-hexa-1,5-dienyl]-4-N-hexa-1,5-dien-3-yl-4-N-(4-prop-2-enyl-4,5,6,6a,7,9b-hexahydro-3aH-phenalen-1-yl)-1-N-(2-tricyclo[9.3.1.14,8]hexadeca-1(15),4(16),5,13-tetraenyl)cyclohexa-1,3-diene-1,4-diamine?
The canonical SMILES for 1-N-[(1E)-hexa-1,5-dienyl]-4-N-hexa-1,5-dien-3-yl-4-N-(4-prop-2-enyl-4,5,6,6a,7,9b-hexahydro-3aH-phenalen-1-yl)-1-N-(2-tricyclo[9.3.1.14,8]hexadeca-1(15),4(16),5,13-tetraenyl)cyclohexa-1,3-diene-1,4-diamine is C=CCC/C=C/N(C1=CC=C(N(C2=C3C=CCC4CCC(CC=C)C(C=C2)C34)C(C=C)CC=C)CC1)C1CC2=CC(CC=C2)CCC2C=C1C=CC2.
What is the InChIKey of 1-N-[(1E)-hexa-1,5-dienyl]-4-N-hexa-1,5-dien-3-yl-4-N-(4-prop-2-enyl-4,5,6,6a,7,9b-hexahydro-3aH-phenalen-1-yl)-1-N-(2-tricyclo[9.3.1.14,8]hexadeca-1(15),4(16),5,13-tetraenyl)cyclohexa-1,3-diene-1,4-diamine?
The InChIKey is XTZVSQQETYAHAD-RRDBNTQTSA-N. The full InChI is InChI=1S/C50H62N2/c1-5-9-10-11-33-51(49-36-39-19-12-17-37(34-39)23-24-38-18-13-21-42(49)35-38)44-27-29-45(30-28-44)52(43(8-4)16-7-3)48-32-31-46-40(15-6-2)25-26-41-20-14-22-47(48)50(41)46/h5-8,11-14,19,21-22,27,29,31-35,37-38,40-41,43,46,49-50H,1-4,9-10,15-18,20,23-26,28,30,36H2/b33-11+.
What are the key properties of 1-N-[(1E)-hexa-1,5-dienyl]-4-N-hexa-1,5-dien-3-yl-4-N-(4-prop-2-enyl-4,5,6,6a,7,9b-hexahydro-3aH-phenalen-1-yl)-1-N-(2-tricyclo[9.3.1.14,8]hexadeca-1(15),4(16),5,13-tetraenyl)cyclohexa-1,3-diene-1,4-diamine?
1-N-[(1E)-hexa-1,5-dienyl]-4-N-hexa-1,5-dien-3-yl-4-N-(4-prop-2-enyl-4,5,6,6a,7,9b-hexahydro-3aH-phenalen-1-yl)-1-N-(2-tricyclo[9.3.1.14,8]hexadeca-1(15),4(16),5,13-tetraenyl)cyclohexa-1,3-diene-1,4-diamine has a molecular weight of 691.06 g/mol, XLogP of 12.94, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(1E)-hexa-1,5-dienyl]-4-N-hexa-1,5-dien-3-yl-4-N-(4-prop-2-enyl-4,5,6,6a,7,9b-hexahydro-3aH-phenalen-1-yl)-1-N-(2-tricyclo[9.3.1.14,8]hexadeca-1(15),4(16),5,13-tetraenyl)cyclohexa-1,3-diene-1,4-diamine is sourced from PubChem (CID 59524005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).