7-tert-butyl-N,N-bis(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-18,23-dimethyl-26-(2-methylphenyl)-3-thia-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24(30),25,27-decaen-14-amine

C75H80BN3S — CID 164841903

About 7-tert-butyl-N,N-bis(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-18,23-dimethyl-26-(2-methylphenyl)-3-thia-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24(30),25,27-decaen-14-amine

7-tert-butyl-N,N-bis(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-18,23-dimethyl-26-(2-methylphenyl)-3-thia-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24(30),25,27-decaen-14-amine (PubChem CID 164841903) has the molecular formula C75H80BN3S and a molecular weight of 1066.36 g/mol. Its IUPAC name is 7-tert-butyl-N,N-bis(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-18,23-dimethyl-26-(2-methylphenyl)-3-thia-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24(30),25,27-decaen-14-amine.

Molecular Properties

• Compound Name: 7-tert-butyl-N,N-bis(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-18,23-dimethyl-26-(2-methylphenyl)-3-thia-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24(30),25,27-decaen-14-amine
• PubChem CID: 164841903
• Molecular Formula: C75H80BN3S
• Molecular Weight: 1066.36 g/mol
• Exact Mass: 1065.62
• IUPAC Name: 7-tert-butyl-N,N-bis(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-18,23-dimethyl-26-(2-methylphenyl)-3-thia-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24(30),25,27-decaen-14-amine
• SMILES: Cc1ccccc1-c1cc2c3c(c1)C1(C)CCCCC1(C)N3c1cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc3c1B2c1sc2ccc(C(C)(C)C)cc2c1N3c1ccc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C75H80BN3S/c1-47-23-19-20-26-57(47)49-41-60-68-61(42-49)76-66-63(78(67-59-44-53(73(11,12)13)32-38-65(59)80-69(67)76)62-37-31-52(72(8,9)10)43-58(62)48-24-17-16-18-25-48)45-56(46-64(66)79(68)75(15)40-22-21-39-74(60,75)14)77(54-33-27-50(28-34-54)70(2,3)4)55-35-29-51(30-36-55)71(5,6)7/h16-20,23-38,41-46H,21-22,39-40H2,1-15H3
• InChIKey: ZIDIXFFFYOZFGQ-UHFFFAOYSA-N
• XLogP: 19.56
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1066.36
LogP ≤ 5	19.56
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-tert-butyl-N,N-bis(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-18,23-dimethyl-26-(2-methylphenyl)-3-thia-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24(30),25,27-decaen-14-amine?

The IUPAC name of 7-tert-butyl-N,N-bis(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-18,23-dimethyl-26-(2-methylphenyl)-3-thia-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24(30),25,27-decaen-14-amine (CID 164841903) is 7-tert-butyl-N,N-bis(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-18,23-dimethyl-26-(2-methylphenyl)-3-thia-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24(30),25,27-decaen-14-amine.

What is the SMILES notation for 7-tert-butyl-N,N-bis(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-18,23-dimethyl-26-(2-methylphenyl)-3-thia-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24(30),25,27-decaen-14-amine?

The canonical SMILES for 7-tert-butyl-N,N-bis(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-18,23-dimethyl-26-(2-methylphenyl)-3-thia-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24(30),25,27-decaen-14-amine is Cc1ccccc1-c1cc2c3c(c1)C1(C)CCCCC1(C)N3c1cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc3c1B2c1sc2ccc(C(C)(C)C)cc2c1N3c1ccc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 7-tert-butyl-N,N-bis(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-18,23-dimethyl-26-(2-methylphenyl)-3-thia-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24(30),25,27-decaen-14-amine?

The InChIKey is ZIDIXFFFYOZFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H80BN3S/c1-47-23-19-20-26-57(47)49-41-60-68-61(42-49)76-66-63(78(67-59-44-53(73(11,12)13)32-38-65(59)80-69(67)76)62-37-31-52(72(8,9)10)43-58(62)48-24-17-16-18-25-48)45-56(46-64(66)79(68)75(15)40-22-21-39-74(60,75)14)77(54-33-27-50(28-34-54)70(2,3)4)55-35-29-51(30-36-55)71(5,6)7/h16-20,23-38,41-46H,21-22,39-40H2,1-15H3.

What are the key properties of 7-tert-butyl-N,N-bis(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-18,23-dimethyl-26-(2-methylphenyl)-3-thia-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24(30),25,27-decaen-14-amine?

7-tert-butyl-N,N-bis(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-18,23-dimethyl-26-(2-methylphenyl)-3-thia-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24(30),25,27-decaen-14-amine has a molecular weight of 1066.36 g/mol, XLogP of 19.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-N,N-bis(4-tert-butylphenyl)-11-(4-tert-butyl-2-phenylphenyl)-18,23-dimethyl-26-(2-methylphenyl)-3-thia-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4(9),5,7,12(29),13,15,24(30),25,27-decaen-14-amine is sourced from PubChem (CID 164841903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).