12-[[9,9-dimethyl-20-(N-phenylanilino)-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-26-yl]methyl]-26-methyl-N,N-diphenyl-9-oxa-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine

C81H54B2N4OS2 — CID 174007317

About 12-[[9,9-dimethyl-20-(N-phenylanilino)-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-26-yl]methyl]-26-methyl-N,N-diphenyl-9-oxa-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine

12-[[9,9-dimethyl-20-(N-phenylanilino)-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-26-yl]methyl]-26-methyl-N,N-diphenyl-9-oxa-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine (PubChem CID 174007317) has the molecular formula C81H54B2N4OS2 and a molecular weight of 1185.11 g/mol. Its IUPAC name is 12-[[9,9-dimethyl-20-(N-phenylanilino)-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-26-yl]methyl]-26-methyl-N,N-diphenyl-9-oxa-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine.

Molecular Properties

• Compound Name: 12-[[9,9-dimethyl-20-(N-phenylanilino)-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-26-yl]methyl]-26-methyl-N,N-diphenyl-9-oxa-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine
• PubChem CID: 174007317
• Molecular Formula: C81H54B2N4OS2
• Molecular Weight: 1185.11 g/mol
• Exact Mass: 1184.39
• IUPAC Name: 12-[[9,9-dimethyl-20-(N-phenylanilino)-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-26-yl]methyl]-26-methyl-N,N-diphenyl-9-oxa-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine
• SMILES: Cc1cc2c3c(c1)-n1c4c(ccc(Cc5cc6c7c(c5)-n5c8c(c9cccc(c95)B7c5ccc(N(c7ccccc7)c7ccccc7)cc5S6)C(C)(C)c5ccccc5-8)c4c4oc5ccccc5c41)B3c1ccc(N(c3ccccc3)c3ccccc3)cc1S2
• InChI: InChI=1S/C81H54B2N4OS2/c1-48-41-65-74-70(42-48)89-68-46-55(84(51-21-8-4-9-22-51)52-23-10-5-11-24-52)37-40-62(68)83(74)64-38-35-50(72-79(64)87(65)78-58-30-17-19-34-67(58)88-80(72)78)43-49-44-66-75-71(45-49)90-69-47-56(85(53-25-12-6-13-26-53)54-27-14-7-15-28-54)36-39-61(69)82(75)63-33-20-31-59-73-77(86(66)76(59)63)57-29-16-18-32-60(57)81(73,2)3/h4-42,44-47H,43H2,1-3H3
• InChIKey: OWKIFTUOLMOBEA-UHFFFAOYSA-N
• XLogP: 17.21
• TPSA: 29.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1185.11
LogP ≤ 5	17.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[[9,9-dimethyl-20-(N-phenylanilino)-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-26-yl]methyl]-26-methyl-N,N-diphenyl-9-oxa-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine?

The IUPAC name of 12-[[9,9-dimethyl-20-(N-phenylanilino)-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-26-yl]methyl]-26-methyl-N,N-diphenyl-9-oxa-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine (CID 174007317) is 12-[[9,9-dimethyl-20-(N-phenylanilino)-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-26-yl]methyl]-26-methyl-N,N-diphenyl-9-oxa-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine.

What is the SMILES notation for 12-[[9,9-dimethyl-20-(N-phenylanilino)-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-26-yl]methyl]-26-methyl-N,N-diphenyl-9-oxa-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine?

The canonical SMILES for 12-[[9,9-dimethyl-20-(N-phenylanilino)-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-26-yl]methyl]-26-methyl-N,N-diphenyl-9-oxa-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine is Cc1cc2c3c(c1)-n1c4c(ccc(Cc5cc6c7c(c5)-n5c8c(c9cccc(c95)B7c5ccc(N(c7ccccc7)c7ccccc7)cc5S6)C(C)(C)c5ccccc5-8)c4c4oc5ccccc5c41)B3c1ccc(N(c3ccccc3)c3ccccc3)cc1S2.

What is the InChIKey of 12-[[9,9-dimethyl-20-(N-phenylanilino)-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-26-yl]methyl]-26-methyl-N,N-diphenyl-9-oxa-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine?

The InChIKey is OWKIFTUOLMOBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H54B2N4OS2/c1-48-41-65-74-70(42-48)89-68-46-55(84(51-21-8-4-9-22-51)52-23-10-5-11-24-52)37-40-62(68)83(74)64-38-35-50(72-79(64)87(65)78-58-30-17-19-34-67(58)88-80(72)78)43-49-44-66-75-71(45-49)90-69-47-56(85(53-25-12-6-13-26-53)54-27-14-7-15-28-54)36-39-61(69)82(75)63-33-20-31-59-73-77(86(66)76(59)63)57-29-16-18-32-60(57)81(73,2)3/h4-42,44-47H,43H2,1-3H3.

What are the key properties of 12-[[9,9-dimethyl-20-(N-phenylanilino)-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-26-yl]methyl]-26-methyl-N,N-diphenyl-9-oxa-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine?

12-[[9,9-dimethyl-20-(N-phenylanilino)-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-26-yl]methyl]-26-methyl-N,N-diphenyl-9-oxa-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine has a molecular weight of 1185.11 g/mol, XLogP of 17.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[[9,9-dimethyl-20-(N-phenylanilino)-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-26-yl]methyl]-26-methyl-N,N-diphenyl-9-oxa-23-thia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine is sourced from PubChem (CID 174007317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).