7-tert-butyl-11-(4-tert-butylphenyl)-14,20-dimethyl-N,N-bis(4-methylphenyl)-17-oxa-3-thia-11,20-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4(9),5,7,12(31),13,15,18,21,23,25,27,29-tridecaen-28-amine

C56H52BN3OS — CID 171448767

About 7-tert-butyl-11-(4-tert-butylphenyl)-14,20-dimethyl-N,N-bis(4-methylphenyl)-17-oxa-3-thia-11,20-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4(9),5,7,12(31),13,15,18,21,23,25,27,29-tridecaen-28-amine

7-tert-butyl-11-(4-tert-butylphenyl)-14,20-dimethyl-N,N-bis(4-methylphenyl)-17-oxa-3-thia-11,20-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4(9),5,7,12(31),13,15,18,21,23,25,27,29-tridecaen-28-amine (PubChem CID 171448767) has the molecular formula C56H52BN3OS and a molecular weight of 825.93 g/mol. Its IUPAC name is 7-tert-butyl-11-(4-tert-butylphenyl)-14,20-dimethyl-N,N-bis(4-methylphenyl)-17-oxa-3-thia-11,20-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4(9),5,7,12(31),13,15,18,21,23,25,27,29-tridecaen-28-amine.

Molecular Properties

• Compound Name: 7-tert-butyl-11-(4-tert-butylphenyl)-14,20-dimethyl-N,N-bis(4-methylphenyl)-17-oxa-3-thia-11,20-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4(9),5,7,12(31),13,15,18,21,23,25,27,29-tridecaen-28-amine
• PubChem CID: 171448767
• Molecular Formula: C56H52BN3OS
• Molecular Weight: 825.93 g/mol
• Exact Mass: 825.39
• IUPAC Name: 7-tert-butyl-11-(4-tert-butylphenyl)-14,20-dimethyl-N,N-bis(4-methylphenyl)-17-oxa-3-thia-11,20-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4(9),5,7,12(31),13,15,18,21,23,25,27,29-tridecaen-28-amine
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2cc3c(c4c2c2ccccc2n4C)Oc2cc(C)cc4c2B3c2sc3ccc(C(C)(C)C)cc3c2N4c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C56H52BN3OS/c1-33-15-22-38(23-16-33)59(39-24-17-34(2)18-25-39)45-32-43-53(52-49(45)41-13-11-12-14-44(41)58(52)10)61-47-30-35(3)29-46-50(47)57(43)54-51(42-31-37(56(7,8)9)21-28-48(42)62-54)60(46)40-26-19-36(20-27-40)55(4,5)6/h11-32H,1-10H3
• InChIKey: HXEMXCDGPKENRP-UHFFFAOYSA-N
• XLogP: 13.94
• TPSA: 20.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.93
LogP ≤ 5	13.94
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 7-tert-butyl-11-(4-tert-butylphenyl)-14,20-dimethyl-N,N-bis(4-methylphenyl)-17-oxa-3-thia-11,20-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4(9),5,7,12(31),13,15,18,21,23,25,27,29-tridecaen-28-amine?

The IUPAC name of 7-tert-butyl-11-(4-tert-butylphenyl)-14,20-dimethyl-N,N-bis(4-methylphenyl)-17-oxa-3-thia-11,20-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4(9),5,7,12(31),13,15,18,21,23,25,27,29-tridecaen-28-amine (CID 171448767) is 7-tert-butyl-11-(4-tert-butylphenyl)-14,20-dimethyl-N,N-bis(4-methylphenyl)-17-oxa-3-thia-11,20-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4(9),5,7,12(31),13,15,18,21,23,25,27,29-tridecaen-28-amine.

What is the SMILES notation for 7-tert-butyl-11-(4-tert-butylphenyl)-14,20-dimethyl-N,N-bis(4-methylphenyl)-17-oxa-3-thia-11,20-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4(9),5,7,12(31),13,15,18,21,23,25,27,29-tridecaen-28-amine?

The canonical SMILES for 7-tert-butyl-11-(4-tert-butylphenyl)-14,20-dimethyl-N,N-bis(4-methylphenyl)-17-oxa-3-thia-11,20-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4(9),5,7,12(31),13,15,18,21,23,25,27,29-tridecaen-28-amine is Cc1ccc(N(c2ccc(C)cc2)c2cc3c(c4c2c2ccccc2n4C)Oc2cc(C)cc4c2B3c2sc3ccc(C(C)(C)C)cc3c2N4c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 7-tert-butyl-11-(4-tert-butylphenyl)-14,20-dimethyl-N,N-bis(4-methylphenyl)-17-oxa-3-thia-11,20-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4(9),5,7,12(31),13,15,18,21,23,25,27,29-tridecaen-28-amine?

The InChIKey is HXEMXCDGPKENRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H52BN3OS/c1-33-15-22-38(23-16-33)59(39-24-17-34(2)18-25-39)45-32-43-53(52-49(45)41-13-11-12-14-44(41)58(52)10)61-47-30-35(3)29-46-50(47)57(43)54-51(42-31-37(56(7,8)9)21-28-48(42)62-54)60(46)40-26-19-36(20-27-40)55(4,5)6/h11-32H,1-10H3.

What are the key properties of 7-tert-butyl-11-(4-tert-butylphenyl)-14,20-dimethyl-N,N-bis(4-methylphenyl)-17-oxa-3-thia-11,20-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4(9),5,7,12(31),13,15,18,21,23,25,27,29-tridecaen-28-amine?

7-tert-butyl-11-(4-tert-butylphenyl)-14,20-dimethyl-N,N-bis(4-methylphenyl)-17-oxa-3-thia-11,20-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4(9),5,7,12(31),13,15,18,21,23,25,27,29-tridecaen-28-amine has a molecular weight of 825.93 g/mol, XLogP of 13.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-11-(4-tert-butylphenyl)-14,20-dimethyl-N,N-bis(4-methylphenyl)-17-oxa-3-thia-11,20-diaza-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4(9),5,7,12(31),13,15,18,21,23,25,27,29-tridecaen-28-amine is sourced from PubChem (CID 171448767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).