N-methyl-N-phenyl-15-(8-phenyl-11-thia-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2(7),3,5,9,12,14,16,18,20(33),21,23,25(34),26,28,30-pentadecaen-4-yl)-11-thia-16-aza-15-boraheptacyclo[14.10.1.02,14.04,12.05,10.017,22.023,27]heptacosa-1(26),2(14),3,5,7,9,12,17,19,21,23(27),24-dodecaen-13-amine

C67H40B2N4S2 — CID 169287490

About N-methyl-N-phenyl-15-(8-phenyl-11-thia-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2(7),3,5,9,12,14,16,18,20(33),21,23,25(34),26,28,30-pentadecaen-4-yl)-11-thia-16-aza-15-boraheptacyclo[14.10.1.02,14.04,12.05,10.017,22.023,27]heptacosa-1(26),2(14),3,5,7,9,12,17,19,21,23(27),24-dodecaen-13-amine

N-methyl-N-phenyl-15-(8-phenyl-11-thia-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2(7),3,5,9,12,14,16,18,20(33),21,23,25(34),26,28,30-pentadecaen-4-yl)-11-thia-16-aza-15-boraheptacyclo[14.10.1.02,14.04,12.05,10.017,22.023,27]heptacosa-1(26),2(14),3,5,7,9,12,17,19,21,23(27),24-dodecaen-13-amine (PubChem CID 169287490) has the molecular formula C67H40B2N4S2 and a molecular weight of 986.84 g/mol. Its IUPAC name is N-methyl-N-phenyl-15-(8-phenyl-11-thia-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2(7),3,5,9,12,14,16,18,20(33),21,23,25(34),26,28,30-pentadecaen-4-yl)-11-thia-16-aza-15-boraheptacyclo[14.10.1.02,14.04,12.05,10.017,22.023,27]heptacosa-1(26),2(14),3,5,7,9,12,17,19,21,23(27),24-dodecaen-13-amine.

Molecular Properties

• Compound Name: N-methyl-N-phenyl-15-(8-phenyl-11-thia-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2(7),3,5,9,12,14,16,18,20(33),21,23,25(34),26,28,30-pentadecaen-4-yl)-11-thia-16-aza-15-boraheptacyclo[14.10.1.02,14.04,12.05,10.017,22.023,27]heptacosa-1(26),2(14),3,5,7,9,12,17,19,21,23(27),24-dodecaen-13-amine
• PubChem CID: 169287490
• Molecular Formula: C67H40B2N4S2
• Molecular Weight: 986.84 g/mol
• Exact Mass: 986.29
• IUPAC Name: N-methyl-N-phenyl-15-(8-phenyl-11-thia-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2(7),3,5,9,12,14,16,18,20(33),21,23,25(34),26,28,30-pentadecaen-4-yl)-11-thia-16-aza-15-boraheptacyclo[14.10.1.02,14.04,12.05,10.017,22.023,27]heptacosa-1(26),2(14),3,5,7,9,12,17,19,21,23(27),24-dodecaen-13-amine
• SMILES: CN(c1ccccc1)c1c2c(cc3c1sc1ccccc13)-c1cccc3c4ccccc4n(c13)B2c1ccc2c(c1)B1c3c(cc4c(sc5ccccc54)c3N2c2ccccc2)-c2cccc3c4ccccc4n1c23
• InChI: InChI=1S/C67H40B2N4S2/c1-70(40-18-4-2-5-19-40)64-60-50(37-52-44-24-10-14-32-58(44)74-66(52)64)48-28-16-26-46-42-22-8-12-30-55(42)72(62(46)48)68(60)39-34-35-57-54(36-39)69-61-51(49-29-17-27-47-43-23-9-13-31-56(43)73(69)63(47)49)38-53-45-25-11-15-33-59(45)75-67(53)65(61)71(57)41-20-6-3-7-21-41/h2-38H,1H3
• InChIKey: MXURDBZKWVEOCT-UHFFFAOYSA-N
• XLogP: 15.46
• TPSA: 16.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	986.84
LogP ≤ 5	15.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-phenyl-15-(8-phenyl-11-thia-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2(7),3,5,9,12,14,16,18,20(33),21,23,25(34),26,28,30-pentadecaen-4-yl)-11-thia-16-aza-15-boraheptacyclo[14.10.1.02,14.04,12.05,10.017,22.023,27]heptacosa-1(26),2(14),3,5,7,9,12,17,19,21,23(27),24-dodecaen-13-amine?

The IUPAC name of N-methyl-N-phenyl-15-(8-phenyl-11-thia-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2(7),3,5,9,12,14,16,18,20(33),21,23,25(34),26,28,30-pentadecaen-4-yl)-11-thia-16-aza-15-boraheptacyclo[14.10.1.02,14.04,12.05,10.017,22.023,27]heptacosa-1(26),2(14),3,5,7,9,12,17,19,21,23(27),24-dodecaen-13-amine (CID 169287490) is N-methyl-N-phenyl-15-(8-phenyl-11-thia-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2(7),3,5,9,12,14,16,18,20(33),21,23,25(34),26,28,30-pentadecaen-4-yl)-11-thia-16-aza-15-boraheptacyclo[14.10.1.02,14.04,12.05,10.017,22.023,27]heptacosa-1(26),2(14),3,5,7,9,12,17,19,21,23(27),24-dodecaen-13-amine.

What is the SMILES notation for N-methyl-N-phenyl-15-(8-phenyl-11-thia-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2(7),3,5,9,12,14,16,18,20(33),21,23,25(34),26,28,30-pentadecaen-4-yl)-11-thia-16-aza-15-boraheptacyclo[14.10.1.02,14.04,12.05,10.017,22.023,27]heptacosa-1(26),2(14),3,5,7,9,12,17,19,21,23(27),24-dodecaen-13-amine?

The canonical SMILES for N-methyl-N-phenyl-15-(8-phenyl-11-thia-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2(7),3,5,9,12,14,16,18,20(33),21,23,25(34),26,28,30-pentadecaen-4-yl)-11-thia-16-aza-15-boraheptacyclo[14.10.1.02,14.04,12.05,10.017,22.023,27]heptacosa-1(26),2(14),3,5,7,9,12,17,19,21,23(27),24-dodecaen-13-amine is CN(c1ccccc1)c1c2c(cc3c1sc1ccccc13)-c1cccc3c4ccccc4n(c13)B2c1ccc2c(c1)B1c3c(cc4c(sc5ccccc54)c3N2c2ccccc2)-c2cccc3c4ccccc4n1c23.

What is the InChIKey of N-methyl-N-phenyl-15-(8-phenyl-11-thia-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2(7),3,5,9,12,14,16,18,20(33),21,23,25(34),26,28,30-pentadecaen-4-yl)-11-thia-16-aza-15-boraheptacyclo[14.10.1.02,14.04,12.05,10.017,22.023,27]heptacosa-1(26),2(14),3,5,7,9,12,17,19,21,23(27),24-dodecaen-13-amine?

The InChIKey is MXURDBZKWVEOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H40B2N4S2/c1-70(40-18-4-2-5-19-40)64-60-50(37-52-44-24-10-14-32-58(44)74-66(52)64)48-28-16-26-46-42-22-8-12-30-55(42)72(62(46)48)68(60)39-34-35-57-54(36-39)69-61-51(49-29-17-27-47-43-23-9-13-31-56(43)73(69)63(47)49)38-53-45-25-11-15-33-59(45)75-67(53)65(61)71(57)41-20-6-3-7-21-41/h2-38H,1H3.

What are the key properties of N-methyl-N-phenyl-15-(8-phenyl-11-thia-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2(7),3,5,9,12,14,16,18,20(33),21,23,25(34),26,28,30-pentadecaen-4-yl)-11-thia-16-aza-15-boraheptacyclo[14.10.1.02,14.04,12.05,10.017,22.023,27]heptacosa-1(26),2(14),3,5,7,9,12,17,19,21,23(27),24-dodecaen-13-amine?

N-methyl-N-phenyl-15-(8-phenyl-11-thia-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2(7),3,5,9,12,14,16,18,20(33),21,23,25(34),26,28,30-pentadecaen-4-yl)-11-thia-16-aza-15-boraheptacyclo[14.10.1.02,14.04,12.05,10.017,22.023,27]heptacosa-1(26),2(14),3,5,7,9,12,17,19,21,23(27),24-dodecaen-13-amine has a molecular weight of 986.84 g/mol, XLogP of 15.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-phenyl-15-(8-phenyl-11-thia-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.012,17.026,31.032,34]tetratriaconta-2(7),3,5,9,12,14,16,18,20(33),21,23,25(34),26,28,30-pentadecaen-4-yl)-11-thia-16-aza-15-boraheptacyclo[14.10.1.02,14.04,12.05,10.017,22.023,27]heptacosa-1(26),2(14),3,5,7,9,12,17,19,21,23(27),24-dodecaen-13-amine is sourced from PubChem (CID 169287490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).