16-tert-butyl-N,N-bis(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-3-oxa-29-thia-13,21-diaza-20-boradecacyclo[18.15.1.121,31.02,10.04,9.012,36.014,19.022,30.023,28.035,37]heptatriaconta-1,4,6,8,10,12(36),14(19),15,17,22(30),23,25,27,31,33,35(37)-hexadecaen-32-amine

C72H66BN3OS — CID 174133232

About 16-tert-butyl-N,N-bis(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-3-oxa-29-thia-13,21-diaza-20-boradecacyclo[18.15.1.121,31.02,10.04,9.012,36.014,19.022,30.023,28.035,37]heptatriaconta-1,4,6,8,10,12(36),14(19),15,17,22(30),23,25,27,31,33,35(37)-hexadecaen-32-amine

16-tert-butyl-N,N-bis(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-3-oxa-29-thia-13,21-diaza-20-boradecacyclo[18.15.1.121,31.02,10.04,9.012,36.014,19.022,30.023,28.035,37]heptatriaconta-1,4,6,8,10,12(36),14(19),15,17,22(30),23,25,27,31,33,35(37)-hexadecaen-32-amine (PubChem CID 174133232) has the molecular formula C72H66BN3OS and a molecular weight of 1032.22 g/mol. Its IUPAC name is 16-tert-butyl-N,N-bis(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-3-oxa-29-thia-13,21-diaza-20-boradecacyclo[18.15.1.121,31.02,10.04,9.012,36.014,19.022,30.023,28.035,37]heptatriaconta-1,4,6,8,10,12(36),14(19),15,17,22(30),23,25,27,31,33,35(37)-hexadecaen-32-amine.

Molecular Properties

• Compound Name: 16-tert-butyl-N,N-bis(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-3-oxa-29-thia-13,21-diaza-20-boradecacyclo[18.15.1.121,31.02,10.04,9.012,36.014,19.022,30.023,28.035,37]heptatriaconta-1,4,6,8,10,12(36),14(19),15,17,22(30),23,25,27,31,33,35(37)-hexadecaen-32-amine
• PubChem CID: 174133232
• Molecular Formula: C72H66BN3OS
• Molecular Weight: 1032.22 g/mol
• Exact Mass: 1031.50
• IUPAC Name: 16-tert-butyl-N,N-bis(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-3-oxa-29-thia-13,21-diaza-20-boradecacyclo[18.15.1.121,31.02,10.04,9.012,36.014,19.022,30.023,28.035,37]heptatriaconta-1,4,6,8,10,12(36),14(19),15,17,22(30),23,25,27,31,33,35(37)-hexadecaen-32-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c4c2c2sc5ccccc5c2n4B2c4ccc(C(C)(C)C)cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc5c(oc6ccccc65)c-3c42)cc1
• InChI: InChI=1S/C72H66BN3OS/c1-69(2,3)44-26-32-48(33-27-44)74(49-34-28-45(29-35-49)70(4,5)6)57-39-36-52-62-64-59(42-54-50-22-16-18-24-60(50)77-67(54)62)75(56-38-31-46(71(7,8)9)40-53(56)43-20-14-13-15-21-43)58-41-47(72(10,11)12)30-37-55(58)73(64)76-65(52)63(57)68-66(76)51-23-17-19-25-61(51)78-68/h13-42H,1-12H3
• InChIKey: NJWFHDMDSLUKFB-UHFFFAOYSA-N
• XLogP: 19.65
• TPSA: 24.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1032.22
LogP ≤ 5	19.65
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 16-tert-butyl-N,N-bis(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-3-oxa-29-thia-13,21-diaza-20-boradecacyclo[18.15.1.121,31.02,10.04,9.012,36.014,19.022,30.023,28.035,37]heptatriaconta-1,4,6,8,10,12(36),14(19),15,17,22(30),23,25,27,31,33,35(37)-hexadecaen-32-amine?

The IUPAC name of 16-tert-butyl-N,N-bis(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-3-oxa-29-thia-13,21-diaza-20-boradecacyclo[18.15.1.121,31.02,10.04,9.012,36.014,19.022,30.023,28.035,37]heptatriaconta-1,4,6,8,10,12(36),14(19),15,17,22(30),23,25,27,31,33,35(37)-hexadecaen-32-amine (CID 174133232) is 16-tert-butyl-N,N-bis(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-3-oxa-29-thia-13,21-diaza-20-boradecacyclo[18.15.1.121,31.02,10.04,9.012,36.014,19.022,30.023,28.035,37]heptatriaconta-1,4,6,8,10,12(36),14(19),15,17,22(30),23,25,27,31,33,35(37)-hexadecaen-32-amine.

What is the SMILES notation for 16-tert-butyl-N,N-bis(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-3-oxa-29-thia-13,21-diaza-20-boradecacyclo[18.15.1.121,31.02,10.04,9.012,36.014,19.022,30.023,28.035,37]heptatriaconta-1,4,6,8,10,12(36),14(19),15,17,22(30),23,25,27,31,33,35(37)-hexadecaen-32-amine?

The canonical SMILES for 16-tert-butyl-N,N-bis(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-3-oxa-29-thia-13,21-diaza-20-boradecacyclo[18.15.1.121,31.02,10.04,9.012,36.014,19.022,30.023,28.035,37]heptatriaconta-1,4,6,8,10,12(36),14(19),15,17,22(30),23,25,27,31,33,35(37)-hexadecaen-32-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c4c2c2sc5ccccc5c2n4B2c4ccc(C(C)(C)C)cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc5c(oc6ccccc65)c-3c42)cc1.

What is the InChIKey of 16-tert-butyl-N,N-bis(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-3-oxa-29-thia-13,21-diaza-20-boradecacyclo[18.15.1.121,31.02,10.04,9.012,36.014,19.022,30.023,28.035,37]heptatriaconta-1,4,6,8,10,12(36),14(19),15,17,22(30),23,25,27,31,33,35(37)-hexadecaen-32-amine?

The InChIKey is NJWFHDMDSLUKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H66BN3OS/c1-69(2,3)44-26-32-48(33-27-44)74(49-34-28-45(29-35-49)70(4,5)6)57-39-36-52-62-64-59(42-54-50-22-16-18-24-60(50)77-67(54)62)75(56-38-31-46(71(7,8)9)40-53(56)43-20-14-13-15-21-43)58-41-47(72(10,11)12)30-37-55(58)73(64)76-65(52)63(57)68-66(76)51-23-17-19-25-61(51)78-68/h13-42H,1-12H3.

What are the key properties of 16-tert-butyl-N,N-bis(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-3-oxa-29-thia-13,21-diaza-20-boradecacyclo[18.15.1.121,31.02,10.04,9.012,36.014,19.022,30.023,28.035,37]heptatriaconta-1,4,6,8,10,12(36),14(19),15,17,22(30),23,25,27,31,33,35(37)-hexadecaen-32-amine?

16-tert-butyl-N,N-bis(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-3-oxa-29-thia-13,21-diaza-20-boradecacyclo[18.15.1.121,31.02,10.04,9.012,36.014,19.022,30.023,28.035,37]heptatriaconta-1,4,6,8,10,12(36),14(19),15,17,22(30),23,25,27,31,33,35(37)-hexadecaen-32-amine has a molecular weight of 1032.22 g/mol, XLogP of 19.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 16-tert-butyl-N,N-bis(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-3-oxa-29-thia-13,21-diaza-20-boradecacyclo[18.15.1.121,31.02,10.04,9.012,36.014,19.022,30.023,28.035,37]heptatriaconta-1,4,6,8,10,12(36),14(19),15,17,22(30),23,25,27,31,33,35(37)-hexadecaen-32-amine is sourced from PubChem (CID 174133232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).