32-tert-butyl-12-(4-tert-butylphenyl)-N,N,5-triphenyl-27-oxa-9-thia-12-aza-11-boradecacyclo[17.16.2.02,10.03,8.011,37.013,18.020,28.021,26.029,36.030,35]heptatriaconta-2(10),3(8),4,6,13(18),14,16,19(37),20(28),21,23,25,29(36),30(35),31,33-hexadecaen-16-amine

C65H51BN2OS — CID 174121299

About 32-tert-butyl-12-(4-tert-butylphenyl)-N,N,5-triphenyl-27-oxa-9-thia-12-aza-11-boradecacyclo[17.16.2.02,10.03,8.011,37.013,18.020,28.021,26.029,36.030,35]heptatriaconta-2(10),3(8),4,6,13(18),14,16,19(37),20(28),21,23,25,29(36),30(35),31,33-hexadecaen-16-amine

32-tert-butyl-12-(4-tert-butylphenyl)-N,N,5-triphenyl-27-oxa-9-thia-12-aza-11-boradecacyclo[17.16.2.02,10.03,8.011,37.013,18.020,28.021,26.029,36.030,35]heptatriaconta-2(10),3(8),4,6,13(18),14,16,19(37),20(28),21,23,25,29(36),30(35),31,33-hexadecaen-16-amine (PubChem CID 174121299) has the molecular formula C65H51BN2OS and a molecular weight of 919.02 g/mol. Its IUPAC name is 32-tert-butyl-12-(4-tert-butylphenyl)-N,N,5-triphenyl-27-oxa-9-thia-12-aza-11-boradecacyclo[17.16.2.02,10.03,8.011,37.013,18.020,28.021,26.029,36.030,35]heptatriaconta-2(10),3(8),4,6,13(18),14,16,19(37),20(28),21,23,25,29(36),30(35),31,33-hexadecaen-16-amine.

Molecular Properties

• Compound Name: 32-tert-butyl-12-(4-tert-butylphenyl)-N,N,5-triphenyl-27-oxa-9-thia-12-aza-11-boradecacyclo[17.16.2.02,10.03,8.011,37.013,18.020,28.021,26.029,36.030,35]heptatriaconta-2(10),3(8),4,6,13(18),14,16,19(37),20(28),21,23,25,29(36),30(35),31,33-hexadecaen-16-amine
• PubChem CID: 174121299
• Molecular Formula: C65H51BN2OS
• Molecular Weight: 919.02 g/mol
• Exact Mass: 918.38
• IUPAC Name: 32-tert-butyl-12-(4-tert-butylphenyl)-N,N,5-triphenyl-27-oxa-9-thia-12-aza-11-boradecacyclo[17.16.2.02,10.03,8.011,37.013,18.020,28.021,26.029,36.030,35]heptatriaconta-2(10),3(8),4,6,13(18),14,16,19(37),20(28),21,23,25,29(36),30(35),31,33-hexadecaen-16-amine
• SMILES: CC(C)(C)c1ccc(N2B3c4sc5ccc(-c6ccccc6)cc5c4C4c5ccc(C(C)(C)C)cc5-c5c4c3c(c3c5oc4ccccc43)-c3cc(N(c4ccccc4)c4ccccc4)ccc32)cc1
• InChI: InChI=1S/C65H51BN2OS/c1-64(2,3)41-27-30-45(31-28-41)68-52-34-32-46(67(43-20-12-8-13-21-43)44-22-14-9-15-23-44)38-50(52)56-57-48-24-16-17-25-53(48)69-62(57)58-49-37-42(65(4,5)6)29-33-47(49)55-59-51-36-40(39-18-10-7-11-19-39)26-35-54(51)70-63(59)66(68)61(56)60(55)58/h7-38,55H,1-6H3
• InChIKey: QBMJMMPSPURJBH-UHFFFAOYSA-N
• XLogP: 16.93
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.02
LogP ≤ 5	16.93
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 32-tert-butyl-12-(4-tert-butylphenyl)-N,N,5-triphenyl-27-oxa-9-thia-12-aza-11-boradecacyclo[17.16.2.02,10.03,8.011,37.013,18.020,28.021,26.029,36.030,35]heptatriaconta-2(10),3(8),4,6,13(18),14,16,19(37),20(28),21,23,25,29(36),30(35),31,33-hexadecaen-16-amine?

The IUPAC name of 32-tert-butyl-12-(4-tert-butylphenyl)-N,N,5-triphenyl-27-oxa-9-thia-12-aza-11-boradecacyclo[17.16.2.02,10.03,8.011,37.013,18.020,28.021,26.029,36.030,35]heptatriaconta-2(10),3(8),4,6,13(18),14,16,19(37),20(28),21,23,25,29(36),30(35),31,33-hexadecaen-16-amine (CID 174121299) is 32-tert-butyl-12-(4-tert-butylphenyl)-N,N,5-triphenyl-27-oxa-9-thia-12-aza-11-boradecacyclo[17.16.2.02,10.03,8.011,37.013,18.020,28.021,26.029,36.030,35]heptatriaconta-2(10),3(8),4,6,13(18),14,16,19(37),20(28),21,23,25,29(36),30(35),31,33-hexadecaen-16-amine.

What is the SMILES notation for 32-tert-butyl-12-(4-tert-butylphenyl)-N,N,5-triphenyl-27-oxa-9-thia-12-aza-11-boradecacyclo[17.16.2.02,10.03,8.011,37.013,18.020,28.021,26.029,36.030,35]heptatriaconta-2(10),3(8),4,6,13(18),14,16,19(37),20(28),21,23,25,29(36),30(35),31,33-hexadecaen-16-amine?

The canonical SMILES for 32-tert-butyl-12-(4-tert-butylphenyl)-N,N,5-triphenyl-27-oxa-9-thia-12-aza-11-boradecacyclo[17.16.2.02,10.03,8.011,37.013,18.020,28.021,26.029,36.030,35]heptatriaconta-2(10),3(8),4,6,13(18),14,16,19(37),20(28),21,23,25,29(36),30(35),31,33-hexadecaen-16-amine is CC(C)(C)c1ccc(N2B3c4sc5ccc(-c6ccccc6)cc5c4C4c5ccc(C(C)(C)C)cc5-c5c4c3c(c3c5oc4ccccc43)-c3cc(N(c4ccccc4)c4ccccc4)ccc32)cc1.

What is the InChIKey of 32-tert-butyl-12-(4-tert-butylphenyl)-N,N,5-triphenyl-27-oxa-9-thia-12-aza-11-boradecacyclo[17.16.2.02,10.03,8.011,37.013,18.020,28.021,26.029,36.030,35]heptatriaconta-2(10),3(8),4,6,13(18),14,16,19(37),20(28),21,23,25,29(36),30(35),31,33-hexadecaen-16-amine?

The InChIKey is QBMJMMPSPURJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H51BN2OS/c1-64(2,3)41-27-30-45(31-28-41)68-52-34-32-46(67(43-20-12-8-13-21-43)44-22-14-9-15-23-44)38-50(52)56-57-48-24-16-17-25-53(48)69-62(57)58-49-37-42(65(4,5)6)29-33-47(49)55-59-51-36-40(39-18-10-7-11-19-39)26-35-54(51)70-63(59)66(68)61(56)60(55)58/h7-38,55H,1-6H3.

What are the key properties of 32-tert-butyl-12-(4-tert-butylphenyl)-N,N,5-triphenyl-27-oxa-9-thia-12-aza-11-boradecacyclo[17.16.2.02,10.03,8.011,37.013,18.020,28.021,26.029,36.030,35]heptatriaconta-2(10),3(8),4,6,13(18),14,16,19(37),20(28),21,23,25,29(36),30(35),31,33-hexadecaen-16-amine?

32-tert-butyl-12-(4-tert-butylphenyl)-N,N,5-triphenyl-27-oxa-9-thia-12-aza-11-boradecacyclo[17.16.2.02,10.03,8.011,37.013,18.020,28.021,26.029,36.030,35]heptatriaconta-2(10),3(8),4,6,13(18),14,16,19(37),20(28),21,23,25,29(36),30(35),31,33-hexadecaen-16-amine has a molecular weight of 919.02 g/mol, XLogP of 16.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 32-tert-butyl-12-(4-tert-butylphenyl)-N,N,5-triphenyl-27-oxa-9-thia-12-aza-11-boradecacyclo[17.16.2.02,10.03,8.011,37.013,18.020,28.021,26.029,36.030,35]heptatriaconta-2(10),3(8),4,6,13(18),14,16,19(37),20(28),21,23,25,29(36),30(35),31,33-hexadecaen-16-amine is sourced from PubChem (CID 174121299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).