26-methyl-12-N,12-N,20-N,20-N-tetraphenyl-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)-tridecaene-12,20-diamine

C51H34BN3OS — CID 164770017

About 26-methyl-12-N,12-N,20-N,20-N-tetraphenyl-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)-tridecaene-12,20-diamine

26-methyl-12-N,12-N,20-N,20-N-tetraphenyl-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)-tridecaene-12,20-diamine (PubChem CID 164770017) has the molecular formula C51H34BN3OS and a molecular weight of 747.73 g/mol. Its IUPAC name is 26-methyl-12-N,12-N,20-N,20-N-tetraphenyl-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)-tridecaene-12,20-diamine.

Molecular Properties

• Compound Name: 26-methyl-12-N,12-N,20-N,20-N-tetraphenyl-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)-tridecaene-12,20-diamine
• PubChem CID: 164770017
• Molecular Formula: C51H34BN3OS
• Molecular Weight: 747.73 g/mol
• Exact Mass: 747.25
• IUPAC Name: 26-methyl-12-N,12-N,20-N,20-N-tetraphenyl-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)-tridecaene-12,20-diamine
• SMILES: Cc1cc2c3c(c1)-n1c4c(ccc(N(c5ccccc5)c5ccccc5)c4c4oc5ccccc5c41)B3c1ccc(N(c3ccccc3)c3ccccc3)cc1S2
• InChI: InChI=1S/C51H34BN3OS/c1-33-30-43-48-46(31-33)57-45-32-38(53(34-16-6-2-7-17-34)35-18-8-3-9-19-35)26-27-40(45)52(48)41-28-29-42(54(36-20-10-4-11-21-36)37-22-12-5-13-23-37)47-50(41)55(43)49-39-24-14-15-25-44(39)56-51(47)49/h2-32H,1H3
• InChIKey: PKBVOSFLADTSFZ-UHFFFAOYSA-N
• XLogP: 12.07
• TPSA: 24.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.73
LogP ≤ 5	12.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 26-methyl-12-N,12-N,20-N,20-N-tetraphenyl-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)-tridecaene-12,20-diamine?

The IUPAC name of 26-methyl-12-N,12-N,20-N,20-N-tetraphenyl-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)-tridecaene-12,20-diamine (CID 164770017) is 26-methyl-12-N,12-N,20-N,20-N-tetraphenyl-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)-tridecaene-12,20-diamine.

What is the SMILES notation for 26-methyl-12-N,12-N,20-N,20-N-tetraphenyl-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)-tridecaene-12,20-diamine?

The canonical SMILES for 26-methyl-12-N,12-N,20-N,20-N-tetraphenyl-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)-tridecaene-12,20-diamine is Cc1cc2c3c(c1)-n1c4c(ccc(N(c5ccccc5)c5ccccc5)c4c4oc5ccccc5c41)B3c1ccc(N(c3ccccc3)c3ccccc3)cc1S2.

What is the InChIKey of 26-methyl-12-N,12-N,20-N,20-N-tetraphenyl-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)-tridecaene-12,20-diamine?

The InChIKey is PKBVOSFLADTSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34BN3OS/c1-33-30-43-48-46(31-33)57-45-32-38(53(34-16-6-2-7-17-34)35-18-8-3-9-19-35)26-27-40(45)52(48)41-28-29-42(54(36-20-10-4-11-21-36)37-22-12-5-13-23-37)47-50(41)55(43)49-39-24-14-15-25-44(39)56-51(47)49/h2-32H,1H3.

What are the key properties of 26-methyl-12-N,12-N,20-N,20-N-tetraphenyl-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)-tridecaene-12,20-diamine?

26-methyl-12-N,12-N,20-N,20-N-tetraphenyl-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)-tridecaene-12,20-diamine has a molecular weight of 747.73 g/mol, XLogP of 12.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 26-methyl-12-N,12-N,20-N,20-N-tetraphenyl-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)-tridecaene-12,20-diamine is sourced from PubChem (CID 164770017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).