(1E,9Z)-N-[[2-[(1E,3E,5Z)-2,3-dimethylhepta-1,3,5-trienyl]-5-[(E)-3,3-dimethyl-2-(2-methylpropyl)pent-1-enyl]-1-[(1Z)-1-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]ethyl]-6-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-yl)-1,4-azaborinin-3-yl]methyl]-4,4,7,7-tetramethylcyclodeca-1,9-dien-1-amine

C68H93BN2OS — CID 167384204

About (1E,9Z)-N-[[2-[(1E,3E,5Z)-2,3-dimethylhepta-1,3,5-trienyl]-5-[(E)-3,3-dimethyl-2-(2-methylpropyl)pent-1-enyl]-1-[(1Z)-1-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]ethyl]-6-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-yl)-1,4-azaborinin-3-yl]methyl]-4,4,7,7-tetramethylcyclodeca-1,9-dien-1-amine

(1E,9Z)-N-[[2-[(1E,3E,5Z)-2,3-dimethylhepta-1,3,5-trienyl]-5-[(E)-3,3-dimethyl-2-(2-methylpropyl)pent-1-enyl]-1-[(1Z)-1-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]ethyl]-6-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-yl)-1,4-azaborinin-3-yl]methyl]-4,4,7,7-tetramethylcyclodeca-1,9-dien-1-amine (PubChem CID 167384204) has the molecular formula C68H93BN2OS and a molecular weight of 997.38 g/mol. Its IUPAC name is (1E,9Z)-N-[[2-[(1E,3E,5Z)-2,3-dimethylhepta-1,3,5-trienyl]-5-[(E)-3,3-dimethyl-2-(2-methylpropyl)pent-1-enyl]-1-[(1Z)-1-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]ethyl]-6-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-yl)-1,4-azaborinin-3-yl]methyl]-4,4,7,7-tetramethylcyclodeca-1,9-dien-1-amine.

Molecular Properties

• Compound Name: (1E,9Z)-N-[[2-[(1E,3E,5Z)-2,3-dimethylhepta-1,3,5-trienyl]-5-[(E)-3,3-dimethyl-2-(2-methylpropyl)pent-1-enyl]-1-[(1Z)-1-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]ethyl]-6-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-yl)-1,4-azaborinin-3-yl]methyl]-4,4,7,7-tetramethylcyclodeca-1,9-dien-1-amine
• PubChem CID: 167384204
• Molecular Formula: C68H93BN2OS
• Molecular Weight: 997.38 g/mol
• Exact Mass: 996.71
• IUPAC Name: (1E,9Z)-N-[[2-[(1E,3E,5Z)-2,3-dimethylhepta-1,3,5-trienyl]-5-[(E)-3,3-dimethyl-2-(2-methylpropyl)pent-1-enyl]-1-[(1Z)-1-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]ethyl]-6-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-yl)-1,4-azaborinin-3-yl]methyl]-4,4,7,7-tetramethylcyclodeca-1,9-dien-1-amine
• SMILES: C/C=C\C=C(C)\C(C)=C\C1=C(CNC2=C/CC(C)(C)CCC(C)(C)C/C=C\2)B(c2csc3cc4c(cc23)C(C)(C)CCC4(C)C)C(/C=C(\CC(C)C)C(C)(C)CC)=C(C)N1/C(C)=c1\oc2ccccc2\c1=C\C
• InChI: InChI=1S/C68H93BN2OS/c1-20-23-27-46(6)47(7)39-60-58(43-70-51-28-26-32-64(10,11)34-35-65(12,13)33-31-51)69(59-44-73-62-42-56-55(41-54(59)62)67(16,17)36-37-68(56,18)19)57(40-50(38-45(4)5)66(14,15)22-3)48(8)71(60)49(9)63-52(21-2)53-29-24-25-30-61(53)72-63/h20-21,23-31,39-42,44-45,70H,22,32-38,43H2,1-19H3/b23-20-,28-26-,46-27+,47-39+,50-40+,51-31+,52-21-,63-49-
• InChIKey: MGVGEQSVUDPUMN-CDDCXIKMSA-N
• XLogP: 17.78
• TPSA: 28.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.38
LogP ≤ 5	17.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1E,9Z)-N-[[2-[(1E,3E,5Z)-2,3-dimethylhepta-1,3,5-trienyl]-5-[(E)-3,3-dimethyl-2-(2-methylpropyl)pent-1-enyl]-1-[(1Z)-1-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]ethyl]-6-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-yl)-1,4-azaborinin-3-yl]methyl]-4,4,7,7-tetramethylcyclodeca-1,9-dien-1-amine?

The IUPAC name of (1E,9Z)-N-[[2-[(1E,3E,5Z)-2,3-dimethylhepta-1,3,5-trienyl]-5-[(E)-3,3-dimethyl-2-(2-methylpropyl)pent-1-enyl]-1-[(1Z)-1-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]ethyl]-6-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-yl)-1,4-azaborinin-3-yl]methyl]-4,4,7,7-tetramethylcyclodeca-1,9-dien-1-amine (CID 167384204) is (1E,9Z)-N-[[2-[(1E,3E,5Z)-2,3-dimethylhepta-1,3,5-trienyl]-5-[(E)-3,3-dimethyl-2-(2-methylpropyl)pent-1-enyl]-1-[(1Z)-1-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]ethyl]-6-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-yl)-1,4-azaborinin-3-yl]methyl]-4,4,7,7-tetramethylcyclodeca-1,9-dien-1-amine.

What is the SMILES notation for (1E,9Z)-N-[[2-[(1E,3E,5Z)-2,3-dimethylhepta-1,3,5-trienyl]-5-[(E)-3,3-dimethyl-2-(2-methylpropyl)pent-1-enyl]-1-[(1Z)-1-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]ethyl]-6-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-yl)-1,4-azaborinin-3-yl]methyl]-4,4,7,7-tetramethylcyclodeca-1,9-dien-1-amine?

The canonical SMILES for (1E,9Z)-N-[[2-[(1E,3E,5Z)-2,3-dimethylhepta-1,3,5-trienyl]-5-[(E)-3,3-dimethyl-2-(2-methylpropyl)pent-1-enyl]-1-[(1Z)-1-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]ethyl]-6-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-yl)-1,4-azaborinin-3-yl]methyl]-4,4,7,7-tetramethylcyclodeca-1,9-dien-1-amine is C/C=C\C=C(C)\C(C)=C\C1=C(CNC2=C/CC(C)(C)CCC(C)(C)C/C=C\2)B(c2csc3cc4c(cc23)C(C)(C)CCC4(C)C)C(/C=C(\CC(C)C)C(C)(C)CC)=C(C)N1/C(C)=c1\oc2ccccc2\c1=C\C.

What is the InChIKey of (1E,9Z)-N-[[2-[(1E,3E,5Z)-2,3-dimethylhepta-1,3,5-trienyl]-5-[(E)-3,3-dimethyl-2-(2-methylpropyl)pent-1-enyl]-1-[(1Z)-1-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]ethyl]-6-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-yl)-1,4-azaborinin-3-yl]methyl]-4,4,7,7-tetramethylcyclodeca-1,9-dien-1-amine?

The InChIKey is MGVGEQSVUDPUMN-CDDCXIKMSA-N. The full InChI is InChI=1S/C68H93BN2OS/c1-20-23-27-46(6)47(7)39-60-58(43-70-51-28-26-32-64(10,11)34-35-65(12,13)33-31-51)69(59-44-73-62-42-56-55(41-54(59)62)67(16,17)36-37-68(56,18)19)57(40-50(38-45(4)5)66(14,15)22-3)48(8)71(60)49(9)63-52(21-2)53-29-24-25-30-61(53)72-63/h20-21,23-31,39-42,44-45,70H,22,32-38,43H2,1-19H3/b23-20-,28-26-,46-27+,47-39+,50-40+,51-31+,52-21-,63-49-.

What are the key properties of (1E,9Z)-N-[[2-[(1E,3E,5Z)-2,3-dimethylhepta-1,3,5-trienyl]-5-[(E)-3,3-dimethyl-2-(2-methylpropyl)pent-1-enyl]-1-[(1Z)-1-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]ethyl]-6-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-yl)-1,4-azaborinin-3-yl]methyl]-4,4,7,7-tetramethylcyclodeca-1,9-dien-1-amine?

(1E,9Z)-N-[[2-[(1E,3E,5Z)-2,3-dimethylhepta-1,3,5-trienyl]-5-[(E)-3,3-dimethyl-2-(2-methylpropyl)pent-1-enyl]-1-[(1Z)-1-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]ethyl]-6-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-yl)-1,4-azaborinin-3-yl]methyl]-4,4,7,7-tetramethylcyclodeca-1,9-dien-1-amine has a molecular weight of 997.38 g/mol, XLogP of 17.78, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1E,9Z)-N-[[2-[(1E,3E,5Z)-2,3-dimethylhepta-1,3,5-trienyl]-5-[(E)-3,3-dimethyl-2-(2-methylpropyl)pent-1-enyl]-1-[(1Z)-1-[(3Z)-3-ethylidene-1-benzofuran-2-ylidene]ethyl]-6-methyl-4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzothiol-3-yl)-1,4-azaborinin-3-yl]methyl]-4,4,7,7-tetramethylcyclodeca-1,9-dien-1-amine is sourced from PubChem (CID 167384204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).