23-(3-tert-butylphenyl)-26-methyl-6-N,6-N,20-N,20-N-tetraphenyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-6,20-diamine

C61H47BN4O — CID 164770463

About 23-(3-tert-butylphenyl)-26-methyl-6-N,6-N,20-N,20-N-tetraphenyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-6,20-diamine

23-(3-tert-butylphenyl)-26-methyl-6-N,6-N,20-N,20-N-tetraphenyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-6,20-diamine (PubChem CID 164770463) has the molecular formula C61H47BN4O and a molecular weight of 862.89 g/mol. Its IUPAC name is 23-(3-tert-butylphenyl)-26-methyl-6-N,6-N,20-N,20-N-tetraphenyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-6,20-diamine.

Molecular Properties

• Compound Name: 23-(3-tert-butylphenyl)-26-methyl-6-N,6-N,20-N,20-N-tetraphenyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-6,20-diamine
• PubChem CID: 164770463
• Molecular Formula: C61H47BN4O
• Molecular Weight: 862.89 g/mol
• Exact Mass: 862.38
• IUPAC Name: 23-(3-tert-butylphenyl)-26-methyl-6-N,6-N,20-N,20-N-tetraphenyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-6,20-diamine
• SMILES: Cc1cc2c3c(c1)-n1c4c(cccc4c4oc5cc(N(c6ccccc6)c6ccccc6)ccc5c41)B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1cccc(C(C)(C)C)c1
• InChI: InChI=1S/C61H47BN4O/c1-40-35-54-57-55(36-40)66-58-50(60-59(66)49-33-31-48(39-56(49)67-60)64(44-24-13-7-14-25-44)45-26-15-8-16-27-45)29-18-30-52(58)62(57)51-34-32-47(63(42-20-9-5-10-21-42)43-22-11-6-12-23-43)38-53(51)65(54)46-28-17-19-41(37-46)61(2,3)4/h5-39H,1-4H3
• InChIKey: WHLNOGMXTMREBN-UHFFFAOYSA-N
• XLogP: 14.69
• TPSA: 27.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.89
LogP ≤ 5	14.69
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 23-(3-tert-butylphenyl)-26-methyl-6-N,6-N,20-N,20-N-tetraphenyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-6,20-diamine?

The IUPAC name of 23-(3-tert-butylphenyl)-26-methyl-6-N,6-N,20-N,20-N-tetraphenyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-6,20-diamine (CID 164770463) is 23-(3-tert-butylphenyl)-26-methyl-6-N,6-N,20-N,20-N-tetraphenyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-6,20-diamine.

What is the SMILES notation for 23-(3-tert-butylphenyl)-26-methyl-6-N,6-N,20-N,20-N-tetraphenyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-6,20-diamine?

The canonical SMILES for 23-(3-tert-butylphenyl)-26-methyl-6-N,6-N,20-N,20-N-tetraphenyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-6,20-diamine is Cc1cc2c3c(c1)-n1c4c(cccc4c4oc5cc(N(c6ccccc6)c6ccccc6)ccc5c41)B3c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1cccc(C(C)(C)C)c1.

What is the InChIKey of 23-(3-tert-butylphenyl)-26-methyl-6-N,6-N,20-N,20-N-tetraphenyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-6,20-diamine?

The InChIKey is WHLNOGMXTMREBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H47BN4O/c1-40-35-54-57-55(36-40)66-58-50(60-59(66)49-33-31-48(39-56(49)67-60)64(44-24-13-7-14-25-44)45-26-15-8-16-27-45)29-18-30-52(58)62(57)51-34-32-47(63(42-20-9-5-10-21-42)43-22-11-6-12-23-43)38-53(51)65(54)46-28-17-19-41(37-46)61(2,3)4/h5-39H,1-4H3.

What are the key properties of 23-(3-tert-butylphenyl)-26-methyl-6-N,6-N,20-N,20-N-tetraphenyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-6,20-diamine?

23-(3-tert-butylphenyl)-26-methyl-6-N,6-N,20-N,20-N-tetraphenyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-6,20-diamine has a molecular weight of 862.89 g/mol, XLogP of 14.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 23-(3-tert-butylphenyl)-26-methyl-6-N,6-N,20-N,20-N-tetraphenyl-9-oxa-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene-6,20-diamine is sourced from PubChem (CID 164770463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).