N,N,11,37-tetrakis(4-tert-butylphenyl)-33,33-dimethyl-6-phenyl-3,14-dioxa-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12,15,17,19,21,23(38),24(36),25,27(32),28,30,34-hexadecaen-29-amine

C81H76BN3O2 — CID 174131556

About N,N,11,37-tetrakis(4-tert-butylphenyl)-33,33-dimethyl-6-phenyl-3,14-dioxa-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12,15,17,19,21,23(38),24(36),25,27(32),28,30,34-hexadecaen-29-amine

N,N,11,37-tetrakis(4-tert-butylphenyl)-33,33-dimethyl-6-phenyl-3,14-dioxa-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12,15,17,19,21,23(38),24(36),25,27(32),28,30,34-hexadecaen-29-amine (PubChem CID 174131556) has the molecular formula C81H76BN3O2 and a molecular weight of 1134.33 g/mol. Its IUPAC name is N,N,11,37-tetrakis(4-tert-butylphenyl)-33,33-dimethyl-6-phenyl-3,14-dioxa-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12,15,17,19,21,23(38),24(36),25,27(32),28,30,34-hexadecaen-29-amine.

Molecular Properties

• Compound Name: N,N,11,37-tetrakis(4-tert-butylphenyl)-33,33-dimethyl-6-phenyl-3,14-dioxa-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12,15,17,19,21,23(38),24(36),25,27(32),28,30,34-hexadecaen-29-amine
• PubChem CID: 174131556
• Molecular Formula: C81H76BN3O2
• Molecular Weight: 1134.33 g/mol
• Exact Mass: 1133.60
• IUPAC Name: N,N,11,37-tetrakis(4-tert-butylphenyl)-33,33-dimethyl-6-phenyl-3,14-dioxa-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12,15,17,19,21,23(38),24(36),25,27(32),28,30,34-hexadecaen-29-amine
• SMILES: CC(C)(C)c1ccc(N2B3c4oc5cc(-c6ccccc6)ccc5c4N(c4ccc(C(C)(C)C)cc4)c4c3c(cc3c4oc4ccccc43)-c3cc4c(cc32)C(C)(C)c2ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc2-4)cc1
• InChI: InChI=1S/C81H76BN3O2/c1-77(2,3)51-25-33-55(34-26-51)83(56-35-27-52(28-36-56)78(4,5)6)59-41-43-67-62(45-59)63-46-64-65-47-66-60-22-18-19-23-70(60)86-75(66)74-72(65)82(85(69(64)48-68(63)81(67,13)14)58-39-31-54(32-40-58)80(10,11)12)76-73(84(74)57-37-29-53(30-38-57)79(7,8)9)61-42-24-50(44-71(61)87-76)49-20-16-15-17-21-49/h15-48H,1-14H3
• InChIKey: BPUXDGRIWCLLKK-UHFFFAOYSA-N
• XLogP: 21.67
• TPSA: 36.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1134.33
LogP ≤ 5	21.67
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 N,N,11,37-tetrakis(4-tert-butylphenyl)-33,33-dimethyl-6-phenyl-3,14-dioxa-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12,15,17,19,21,23(38),24(36),25,27(32),28,30,34-hexadecaen-29-amine?

The IUPAC name of N,N,11,37-tetrakis(4-tert-butylphenyl)-33,33-dimethyl-6-phenyl-3,14-dioxa-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12,15,17,19,21,23(38),24(36),25,27(32),28,30,34-hexadecaen-29-amine (CID 174131556) is N,N,11,37-tetrakis(4-tert-butylphenyl)-33,33-dimethyl-6-phenyl-3,14-dioxa-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12,15,17,19,21,23(38),24(36),25,27(32),28,30,34-hexadecaen-29-amine.

What is the SMILES notation for N,N,11,37-tetrakis(4-tert-butylphenyl)-33,33-dimethyl-6-phenyl-3,14-dioxa-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12,15,17,19,21,23(38),24(36),25,27(32),28,30,34-hexadecaen-29-amine?

The canonical SMILES for N,N,11,37-tetrakis(4-tert-butylphenyl)-33,33-dimethyl-6-phenyl-3,14-dioxa-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12,15,17,19,21,23(38),24(36),25,27(32),28,30,34-hexadecaen-29-amine is CC(C)(C)c1ccc(N2B3c4oc5cc(-c6ccccc6)ccc5c4N(c4ccc(C(C)(C)C)cc4)c4c3c(cc3c4oc4ccccc43)-c3cc4c(cc32)C(C)(C)c2ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc2-4)cc1.

What is the InChIKey of N,N,11,37-tetrakis(4-tert-butylphenyl)-33,33-dimethyl-6-phenyl-3,14-dioxa-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12,15,17,19,21,23(38),24(36),25,27(32),28,30,34-hexadecaen-29-amine?

The InChIKey is BPUXDGRIWCLLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H76BN3O2/c1-77(2,3)51-25-33-55(34-26-51)83(56-35-27-52(28-36-56)78(4,5)6)59-41-43-67-62(45-59)63-46-64-65-47-66-60-22-18-19-23-70(60)86-75(66)74-72(65)82(85(69(64)48-68(63)81(67,13)14)58-39-31-54(32-40-58)80(10,11)12)76-73(84(74)57-37-29-53(30-38-57)79(7,8)9)61-42-24-50(44-71(61)87-76)49-20-16-15-17-21-49/h15-48H,1-14H3.

What are the key properties of N,N,11,37-tetrakis(4-tert-butylphenyl)-33,33-dimethyl-6-phenyl-3,14-dioxa-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12,15,17,19,21,23(38),24(36),25,27(32),28,30,34-hexadecaen-29-amine?

N,N,11,37-tetrakis(4-tert-butylphenyl)-33,33-dimethyl-6-phenyl-3,14-dioxa-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12,15,17,19,21,23(38),24(36),25,27(32),28,30,34-hexadecaen-29-amine has a molecular weight of 1134.33 g/mol, XLogP of 21.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,11,37-tetrakis(4-tert-butylphenyl)-33,33-dimethyl-6-phenyl-3,14-dioxa-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.013,21.015,20.024,36.026,34.027,32]octatriaconta-2(10),4(9),5,7,12,15,17,19,21,23(38),24(36),25,27(32),28,30,34-hexadecaen-29-amine is sourced from PubChem (CID 174131556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).