7,7,25,25,28,28-hexamethyl-N,N,4,20-tetraphenyl-32-oxa-14,20-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.021,33.022,31.024,29.014,35]pentatriaconta-2,4,6(35),8,10,12,15,17,19(34),21(33),22,24(29),30-tridecaen-17-amine

C61H52BN3O — CID 174098755

About 7,7,25,25,28,28-hexamethyl-N,N,4,20-tetraphenyl-32-oxa-14,20-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.021,33.022,31.024,29.014,35]pentatriaconta-2,4,6(35),8,10,12,15,17,19(34),21(33),22,24(29),30-tridecaen-17-amine

7,7,25,25,28,28-hexamethyl-N,N,4,20-tetraphenyl-32-oxa-14,20-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.021,33.022,31.024,29.014,35]pentatriaconta-2,4,6(35),8,10,12,15,17,19(34),21(33),22,24(29),30-tridecaen-17-amine (PubChem CID 174098755) has the molecular formula C61H52BN3O and a molecular weight of 853.92 g/mol. Its IUPAC name is 7,7,25,25,28,28-hexamethyl-N,N,4,20-tetraphenyl-32-oxa-14,20-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.021,33.022,31.024,29.014,35]pentatriaconta-2,4,6(35),8,10,12,15,17,19(34),21(33),22,24(29),30-tridecaen-17-amine.

Molecular Properties

• Compound Name: 7,7,25,25,28,28-hexamethyl-N,N,4,20-tetraphenyl-32-oxa-14,20-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.021,33.022,31.024,29.014,35]pentatriaconta-2,4,6(35),8,10,12,15,17,19(34),21(33),22,24(29),30-tridecaen-17-amine
• PubChem CID: 174098755
• Molecular Formula: C61H52BN3O
• Molecular Weight: 853.92 g/mol
• Exact Mass: 853.42
• IUPAC Name: 7,7,25,25,28,28-hexamethyl-N,N,4,20-tetraphenyl-32-oxa-14,20-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.021,33.022,31.024,29.014,35]pentatriaconta-2,4,6(35),8,10,12,15,17,19(34),21(33),22,24(29),30-tridecaen-17-amine
• SMILES: CC1(C)CCC(C)(C)c2cc3c4c(oc3cc21)B1c2cc(-c3ccccc3)cc3c2N(c2ccccc2C3(C)C)c2cc(N(c3ccccc3)c3ccccc3)cc(c21)N4c1ccccc1
• InChI: InChI=1S/C61H52BN3O/c1-59(2)31-32-60(3,4)48-38-54-45(37-47(48)59)56-58(66-54)62-50-34-40(39-21-11-7-12-22-39)33-49-57(50)65(51-30-20-19-29-46(51)61(49,5)6)53-36-44(35-52(55(53)62)64(56)43-27-17-10-18-28-43)63(41-23-13-8-14-24-41)42-25-15-9-16-26-42/h7-30,33-38H,31-32H2,1-6H3
• InChIKey: XDDAUULJKUASQB-UHFFFAOYSA-N
• XLogP: 14.64
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.92
LogP ≤ 5	14.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7,7,25,25,28,28-hexamethyl-N,N,4,20-tetraphenyl-32-oxa-14,20-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.021,33.022,31.024,29.014,35]pentatriaconta-2,4,6(35),8,10,12,15,17,19(34),21(33),22,24(29),30-tridecaen-17-amine?

The IUPAC name of 7,7,25,25,28,28-hexamethyl-N,N,4,20-tetraphenyl-32-oxa-14,20-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.021,33.022,31.024,29.014,35]pentatriaconta-2,4,6(35),8,10,12,15,17,19(34),21(33),22,24(29),30-tridecaen-17-amine (CID 174098755) is 7,7,25,25,28,28-hexamethyl-N,N,4,20-tetraphenyl-32-oxa-14,20-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.021,33.022,31.024,29.014,35]pentatriaconta-2,4,6(35),8,10,12,15,17,19(34),21(33),22,24(29),30-tridecaen-17-amine.

What is the SMILES notation for 7,7,25,25,28,28-hexamethyl-N,N,4,20-tetraphenyl-32-oxa-14,20-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.021,33.022,31.024,29.014,35]pentatriaconta-2,4,6(35),8,10,12,15,17,19(34),21(33),22,24(29),30-tridecaen-17-amine?

The canonical SMILES for 7,7,25,25,28,28-hexamethyl-N,N,4,20-tetraphenyl-32-oxa-14,20-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.021,33.022,31.024,29.014,35]pentatriaconta-2,4,6(35),8,10,12,15,17,19(34),21(33),22,24(29),30-tridecaen-17-amine is CC1(C)CCC(C)(C)c2cc3c4c(oc3cc21)B1c2cc(-c3ccccc3)cc3c2N(c2ccccc2C3(C)C)c2cc(N(c3ccccc3)c3ccccc3)cc(c21)N4c1ccccc1.

What is the InChIKey of 7,7,25,25,28,28-hexamethyl-N,N,4,20-tetraphenyl-32-oxa-14,20-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.021,33.022,31.024,29.014,35]pentatriaconta-2,4,6(35),8,10,12,15,17,19(34),21(33),22,24(29),30-tridecaen-17-amine?

The InChIKey is XDDAUULJKUASQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H52BN3O/c1-59(2)31-32-60(3,4)48-38-54-45(37-47(48)59)56-58(66-54)62-50-34-40(39-21-11-7-12-22-39)33-49-57(50)65(51-30-20-19-29-46(51)61(49,5)6)53-36-44(35-52(55(53)62)64(56)43-27-17-10-18-28-43)63(41-23-13-8-14-24-41)42-25-15-9-16-26-42/h7-30,33-38H,31-32H2,1-6H3.

What are the key properties of 7,7,25,25,28,28-hexamethyl-N,N,4,20-tetraphenyl-32-oxa-14,20-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.021,33.022,31.024,29.014,35]pentatriaconta-2,4,6(35),8,10,12,15,17,19(34),21(33),22,24(29),30-tridecaen-17-amine?

7,7,25,25,28,28-hexamethyl-N,N,4,20-tetraphenyl-32-oxa-14,20-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.021,33.022,31.024,29.014,35]pentatriaconta-2,4,6(35),8,10,12,15,17,19(34),21(33),22,24(29),30-tridecaen-17-amine has a molecular weight of 853.92 g/mol, XLogP of 14.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7,25,25,28,28-hexamethyl-N,N,4,20-tetraphenyl-32-oxa-14,20-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.021,33.022,31.024,29.014,35]pentatriaconta-2,4,6(35),8,10,12,15,17,19(34),21(33),22,24(29),30-tridecaen-17-amine is sourced from PubChem (CID 174098755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).