23-(3-tert-butylphenyl)-20-N,20-N,26-N,26-N-tetraphenyl-9-thia-1,23-diaza-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-20,26-diamine

C60H45BN4S — CID 164770975

About 23-(3-tert-butylphenyl)-20-N,20-N,26-N,26-N-tetraphenyl-9-thia-1,23-diaza-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-20,26-diamine

23-(3-tert-butylphenyl)-20-N,20-N,26-N,26-N-tetraphenyl-9-thia-1,23-diaza-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-20,26-diamine (PubChem CID 164770975) has the molecular formula C60H45BN4S and a molecular weight of 864.93 g/mol. Its IUPAC name is 23-(3-tert-butylphenyl)-20-N,20-N,26-N,26-N-tetraphenyl-9-thia-1,23-diaza-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-20,26-diamine.

Molecular Properties

• Compound Name: 23-(3-tert-butylphenyl)-20-N,20-N,26-N,26-N-tetraphenyl-9-thia-1,23-diaza-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-20,26-diamine
• PubChem CID: 164770975
• Molecular Formula: C60H45BN4S
• Molecular Weight: 864.93 g/mol
• Exact Mass: 864.35
• IUPAC Name: 23-(3-tert-butylphenyl)-20-N,20-N,26-N,26-N-tetraphenyl-9-thia-1,23-diaza-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-20,26-diamine
• SMILES: CC(C)(C)c1cccc(N2c3cc(N(c4ccccc4)c4ccccc4)ccc3B3c4c2cc(N(c2ccccc2)c2ccccc2)cc4-n2c4c3cccc4c3sc4ccccc4c32)c1
• InChI: InChI=1S/C60H45BN4S/c1-60(2,3)40-20-18-29-45(36-40)64-52-37-46(62(41-21-8-4-9-22-41)42-23-10-5-11-24-42)34-35-50(52)61-51-32-19-31-49-57(51)65(58-48-30-16-17-33-55(48)66-59(49)58)54-39-47(38-53(64)56(54)61)63(43-25-12-6-13-26-43)44-27-14-7-15-28-44/h4-39H,1-3H3
• InChIKey: IDXDRXUXSJUYAA-UHFFFAOYSA-N
• XLogP: 14.85
• TPSA: 14.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.93
LogP ≤ 5	14.85
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)-20-N,20-N,26-N,26-N-tetraphenyl-9-thia-1,23-diaza-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-20,26-diamine?

The IUPAC name of 23-(3-tert-butylphenyl)-20-N,20-N,26-N,26-N-tetraphenyl-9-thia-1,23-diaza-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-20,26-diamine (CID 164770975) is 23-(3-tert-butylphenyl)-20-N,20-N,26-N,26-N-tetraphenyl-9-thia-1,23-diaza-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-20,26-diamine.

What is the SMILES notation for 23-(3-tert-butylphenyl)-20-N,20-N,26-N,26-N-tetraphenyl-9-thia-1,23-diaza-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-20,26-diamine?

The canonical SMILES for 23-(3-tert-butylphenyl)-20-N,20-N,26-N,26-N-tetraphenyl-9-thia-1,23-diaza-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-20,26-diamine is CC(C)(C)c1cccc(N2c3cc(N(c4ccccc4)c4ccccc4)ccc3B3c4c2cc(N(c2ccccc2)c2ccccc2)cc4-n2c4c3cccc4c3sc4ccccc4c32)c1.

What is the InChIKey of 23-(3-tert-butylphenyl)-20-N,20-N,26-N,26-N-tetraphenyl-9-thia-1,23-diaza-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-20,26-diamine?

The InChIKey is IDXDRXUXSJUYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H45BN4S/c1-60(2,3)40-20-18-29-45(36-40)64-52-37-46(62(41-21-8-4-9-22-41)42-23-10-5-11-24-42)34-35-50(52)61-51-32-19-31-49-57(51)65(58-48-30-16-17-33-55(48)66-59(49)58)54-39-47(38-53(64)56(54)61)63(43-25-12-6-13-26-43)44-27-14-7-15-28-44/h4-39H,1-3H3.

What are the key properties of 23-(3-tert-butylphenyl)-20-N,20-N,26-N,26-N-tetraphenyl-9-thia-1,23-diaza-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-20,26-diamine?

23-(3-tert-butylphenyl)-20-N,20-N,26-N,26-N-tetraphenyl-9-thia-1,23-diaza-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-20,26-diamine has a molecular weight of 864.93 g/mol, XLogP of 14.85, 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)-20-N,20-N,26-N,26-N-tetraphenyl-9-thia-1,23-diaza-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-20,26-diamine is sourced from PubChem (CID 164770975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).