5-[(2E,4Z)-6-[10-[N-[(1Z)-buta-1,3-dienyl]-C-methylcarbonimidoyl]-9-[N-[(1Z,3E)-hexa-1,3-dienyl]-C-methylcarbonimidoyl]anthracen-2-yl]hepta-2,4-dien-3-yl]-2-methylaniline;(2Z,4Z)-4,6-dimethylhepta-2,4-diene;ethane;(Z)-oct-2-ene;sulfane

C61H85N3S — CID 143119449

IUPAC5-[(2E,4Z)-6-[10-[N-[(1Z)-buta-1,3-dienyl]-C-methylcarbonimidoyl]-9-[N-[(1Z,3E)-hexa-1,3-dienyl]-C-methylcarbonimidoyl]anthracen-2-yl]hepta-2,4-dien-3-yl]-2-methylaniline;(2Z,4Z)-4,6-dimethylhepta-2,4-diene;ethane;(Z)-oct-2-ene;sulfane
SMILESC/C=C\C(C)=C/C(C)C.C/C=C\CCCCC.C=C/C=C\N=C(/C)c1c2ccccc2c(/C(C)=N/C=C\C=C\CC)c2cc(C(C)/C=C\C(=C/C)c3ccc(C)c(N)c3)ccc12.CC.S
InChIInChI=1S/C42H45N3.C9H16.C8H16.C2H6.H2S/c1-8-11-13-16-26-45-32(7)42-37-18-15-14-17-36(37)41(31(6)44-25-12-9-2)38-24-23-34(27-39(38)42)29(4)19-21-33(10-3)35-22-20-30(5)40(43)28-35;1-5-6-9(4)7-8(2)3;1-3-5-7-8-6-4-2;1-2;/h9-29H,2,8,43H2,1,3-7H3;5-8H,1-4H3;3,5H,4,6-8H2,1-2H3;1-2H3;1H2/b13-11+,21-19-,25-12-,26-16-,33-10+,44-31+,45-32+;6-5-,9-7-;5-3-;;
InChIKeyMLTIZCMZMWQJLU-LZGIYXLUSA-N
MW892.44 g/mol
LogP18.89
Rot. Bonds17

About 5-[(2E,4Z)-6-[10-[N-[(1Z)-buta-1,3-dienyl]-C-methylcarbonimidoyl]-9-[N-[(1Z,3E)-hexa-1,3-dienyl]-C-methylcarbonimidoyl]anthracen-2-yl]hepta-2,4-dien-3-yl]-2-methylaniline;(2Z,4Z)-4,6-dimethylhepta-2,4-diene;ethane;(Z)-oct-2-ene;sulfane

5-[(2E,4Z)-6-[10-[N-[(1Z)-buta-1,3-dienyl]-C-methylcarbonimidoyl]-9-[N-[(1Z,3E)-hexa-1,3-dienyl]-C-methylcarbonimidoyl]anthracen-2-yl]hepta-2,4-dien-3-yl]-2-methylaniline;(2Z,4Z)-4,6-dimethylhepta-2,4-diene;ethane;(Z)-oct-2-ene;sulfane (PubChem CID 143119449) has the molecular formula C61H85N3S and a molecular weight of 892.44 g/mol. Its IUPAC name is 5-[(2E,4Z)-6-[10-[N-[(1Z)-buta-1,3-dienyl]-C-methylcarbonimidoyl]-9-[N-[(1Z,3E)-hexa-1,3-dienyl]-C-methylcarbonimidoyl]anthracen-2-yl]hepta-2,4-dien-3-yl]-2-methylaniline;(2Z,4Z)-4,6-dimethylhepta-2,4-diene;ethane;(Z)-oct-2-ene;sulfane.

Molecular Properties

Compound Name5-[(2E,4Z)-6-[10-[N-[(1Z)-buta-1,3-dienyl]-C-methylcarbonimidoyl]-9-[N-[(1Z,3E)-hexa-1,3-dienyl]-C-methylcarbonimidoyl]anthracen-2-yl]hepta-2,4-dien-3-yl]-2-methylaniline;(2Z,4Z)-4,6-dimethylhepta-2,4-diene;ethane;(Z)-oct-2-ene;sulfane
PubChem CID143119449
Molecular FormulaC61H85N3S
Molecular Weight892.44 g/mol
Exact Mass891.65
IUPAC Name5-[(2E,4Z)-6-[10-[N-[(1Z)-buta-1,3-dienyl]-C-methylcarbonimidoyl]-9-[N-[(1Z,3E)-hexa-1,3-dienyl]-C-methylcarbonimidoyl]anthracen-2-yl]hepta-2,4-dien-3-yl]-2-methylaniline;(2Z,4Z)-4,6-dimethylhepta-2,4-diene;ethane;(Z)-oct-2-ene;sulfane
SMILESC/C=C\C(C)=C/C(C)C.C/C=C\CCCCC.C=C/C=C\N=C(/C)c1c2ccccc2c(/C(C)=N/C=C\C=C\CC)c2cc(C(C)/C=C\C(=C/C)c3ccc(C)c(N)c3)ccc12.CC.S
InChIInChI=1S/C42H45N3.C9H16.C8H16.C2H6.H2S/c1-8-11-13-16-26-45-32(7)42-37-18-15-14-17-36(37)41(31(6)44-25-12-9-2)38-24-23-34(27-39(38)42)29(4)19-21-33(10-3)35-22-20-30(5)40(43)28-35;1-5-6-9(4)7-8(2)3;1-3-5-7-8-6-4-2;1-2;/h9-29H,2,8,43H2,1,3-7H3;5-8H,1-4H3;3,5H,4,6-8H2,1-2H3;1-2H3;1H2/b13-11+,21-19-,25-12-,26-16-,33-10+,44-31+,45-32+;6-5-,9-7-;5-3-;;
InChIKeyMLTIZCMZMWQJLU-LZGIYXLUSA-N
XLogP18.89
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.44
LogP ≤ 518.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 5-[(2E,4Z)-6-[10-[N-[(1Z)-buta-1,3-dienyl]-C-methylcarbonimidoyl]-9-[N-[(1Z,3E)-hexa-1,3-dienyl]-C-methylcarbonimidoyl]anthracen-2-yl]hepta-2,4-dien-3-yl]-2-methylaniline;(2Z,4Z)-4,6-dimethylhepta-2,4-diene;ethane;(Z)-oct-2-ene;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4Z)-6-[10-[N-[(1Z)-buta-1,3-dienyl]-C-methylcarbonimidoyl]-9-[N-[(1Z,3E)-hexa-1,3-dienyl]-C-methylcarbonimidoyl]anthracen-2-yl]hepta-2,4-dien-3-yl]-2-methylaniline;(2Z,4Z)-4,6-dimethylhepta-2,4-diene;ethane;(Z)-oct-2-ene;sulfane?
The IUPAC name of 5-[(2E,4Z)-6-[10-[N-[(1Z)-buta-1,3-dienyl]-C-methylcarbonimidoyl]-9-[N-[(1Z,3E)-hexa-1,3-dienyl]-C-methylcarbonimidoyl]anthracen-2-yl]hepta-2,4-dien-3-yl]-2-methylaniline;(2Z,4Z)-4,6-dimethylhepta-2,4-diene;ethane;(Z)-oct-2-ene;sulfane (CID 143119449) is 5-[(2E,4Z)-6-[10-[N-[(1Z)-buta-1,3-dienyl]-C-methylcarbonimidoyl]-9-[N-[(1Z,3E)-hexa-1,3-dienyl]-C-methylcarbonimidoyl]anthracen-2-yl]hepta-2,4-dien-3-yl]-2-methylaniline;(2Z,4Z)-4,6-dimethylhepta-2,4-diene;ethane;(Z)-oct-2-ene;sulfane.
What is the SMILES notation for 5-[(2E,4Z)-6-[10-[N-[(1Z)-buta-1,3-dienyl]-C-methylcarbonimidoyl]-9-[N-[(1Z,3E)-hexa-1,3-dienyl]-C-methylcarbonimidoyl]anthracen-2-yl]hepta-2,4-dien-3-yl]-2-methylaniline;(2Z,4Z)-4,6-dimethylhepta-2,4-diene;ethane;(Z)-oct-2-ene;sulfane?
The canonical SMILES for 5-[(2E,4Z)-6-[10-[N-[(1Z)-buta-1,3-dienyl]-C-methylcarbonimidoyl]-9-[N-[(1Z,3E)-hexa-1,3-dienyl]-C-methylcarbonimidoyl]anthracen-2-yl]hepta-2,4-dien-3-yl]-2-methylaniline;(2Z,4Z)-4,6-dimethylhepta-2,4-diene;ethane;(Z)-oct-2-ene;sulfane is C/C=C\C(C)=C/C(C)C.C/C=C\CCCCC.C=C/C=C\N=C(/C)c1c2ccccc2c(/C(C)=N/C=C\C=C\CC)c2cc(C(C)/C=C\C(=C/C)c3ccc(C)c(N)c3)ccc12.CC.S.
What is the InChIKey of 5-[(2E,4Z)-6-[10-[N-[(1Z)-buta-1,3-dienyl]-C-methylcarbonimidoyl]-9-[N-[(1Z,3E)-hexa-1,3-dienyl]-C-methylcarbonimidoyl]anthracen-2-yl]hepta-2,4-dien-3-yl]-2-methylaniline;(2Z,4Z)-4,6-dimethylhepta-2,4-diene;ethane;(Z)-oct-2-ene;sulfane?
The InChIKey is MLTIZCMZMWQJLU-LZGIYXLUSA-N. The full InChI is InChI=1S/C42H45N3.C9H16.C8H16.C2H6.H2S/c1-8-11-13-16-26-45-32(7)42-37-18-15-14-17-36(37)41(31(6)44-25-12-9-2)38-24-23-34(27-39(38)42)29(4)19-21-33(10-3)35-22-20-30(5)40(43)28-35;1-5-6-9(4)7-8(2)3;1-3-5-7-8-6-4-2;1-2;/h9-29H,2,8,43H2,1,3-7H3;5-8H,1-4H3;3,5H,4,6-8H2,1-2H3;1-2H3;1H2/b13-11+,21-19-,25-12-,26-16-,33-10+,44-31+,45-32+;6-5-,9-7-;5-3-;;.
What are the key properties of 5-[(2E,4Z)-6-[10-[N-[(1Z)-buta-1,3-dienyl]-C-methylcarbonimidoyl]-9-[N-[(1Z,3E)-hexa-1,3-dienyl]-C-methylcarbonimidoyl]anthracen-2-yl]hepta-2,4-dien-3-yl]-2-methylaniline;(2Z,4Z)-4,6-dimethylhepta-2,4-diene;ethane;(Z)-oct-2-ene;sulfane?
5-[(2E,4Z)-6-[10-[N-[(1Z)-buta-1,3-dienyl]-C-methylcarbonimidoyl]-9-[N-[(1Z,3E)-hexa-1,3-dienyl]-C-methylcarbonimidoyl]anthracen-2-yl]hepta-2,4-dien-3-yl]-2-methylaniline;(2Z,4Z)-4,6-dimethylhepta-2,4-diene;ethane;(Z)-oct-2-ene;sulfane has a molecular weight of 892.44 g/mol, XLogP of 18.89, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,4Z)-6-[10-[N-[(1Z)-buta-1,3-dienyl]-C-methylcarbonimidoyl]-9-[N-[(1Z,3E)-hexa-1,3-dienyl]-C-methylcarbonimidoyl]anthracen-2-yl]hepta-2,4-dien-3-yl]-2-methylaniline;(2Z,4Z)-4,6-dimethylhepta-2,4-diene;ethane;(Z)-oct-2-ene;sulfane is sourced from PubChem (CID 143119449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).