N,N,15,41-tetrakis(4-tert-butylphenyl)-7,7,10,10,37,37-hexamethyl-3,18-dioxa-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16,19,21,23,25,27(42),28(40),29,31(36),32,34,38-hexadecaen-34-amine

C83H86BN3O2 — CID 174131541

About N,N,15,41-tetrakis(4-tert-butylphenyl)-7,7,10,10,37,37-hexamethyl-3,18-dioxa-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16,19,21,23,25,27(42),28(40),29,31(36),32,34,38-hexadecaen-34-amine

N,N,15,41-tetrakis(4-tert-butylphenyl)-7,7,10,10,37,37-hexamethyl-3,18-dioxa-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16,19,21,23,25,27(42),28(40),29,31(36),32,34,38-hexadecaen-34-amine (PubChem CID 174131541) has the molecular formula C83H86BN3O2 and a molecular weight of 1168.43 g/mol. Its IUPAC name is N,N,15,41-tetrakis(4-tert-butylphenyl)-7,7,10,10,37,37-hexamethyl-3,18-dioxa-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16,19,21,23,25,27(42),28(40),29,31(36),32,34,38-hexadecaen-34-amine.

Molecular Properties

• Compound Name: N,N,15,41-tetrakis(4-tert-butylphenyl)-7,7,10,10,37,37-hexamethyl-3,18-dioxa-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16,19,21,23,25,27(42),28(40),29,31(36),32,34,38-hexadecaen-34-amine
• PubChem CID: 174131541
• Molecular Formula: C83H86BN3O2
• Molecular Weight: 1168.43 g/mol
• Exact Mass: 1167.68
• IUPAC Name: N,N,15,41-tetrakis(4-tert-butylphenyl)-7,7,10,10,37,37-hexamethyl-3,18-dioxa-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16,19,21,23,25,27(42),28(40),29,31(36),32,34,38-hexadecaen-34-amine
• SMILES: CC(C)(C)c1ccc(N2B3c4oc5cc6c(cc5c4N(c4ccc(C(C)(C)C)cc4)c4c3c(cc3c4oc4ccccc43)-c3cc4c(cc32)C(C)(C)c2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)ccc2-4)C(C)(C)CCC6(C)C)cc1
• InChI: InChI=1S/C83H86BN3O2/c1-77(2,3)49-23-31-53(32-24-49)85(54-33-25-50(26-34-54)78(4,5)6)57-39-40-58-60-44-61-62-45-63-59-21-19-20-22-70(59)88-75(63)74-72(62)84(87(56-37-29-52(30-38-56)80(10,11)12)69(61)47-66(60)83(17,18)65(58)43-57)76-73(86(74)55-35-27-51(28-36-55)79(7,8)9)64-46-67-68(48-71(64)89-76)82(15,16)42-41-81(67,13)14/h19-40,43-48H,41-42H2,1-18H3
• InChIKey: QVUYKIBFOPCLMB-UHFFFAOYSA-N
• XLogP: 22.35
• TPSA: 36.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1168.43
LogP ≤ 5	22.35
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,15,41-tetrakis(4-tert-butylphenyl)-7,7,10,10,37,37-hexamethyl-3,18-dioxa-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16,19,21,23,25,27(42),28(40),29,31(36),32,34,38-hexadecaen-34-amine?

The IUPAC name of N,N,15,41-tetrakis(4-tert-butylphenyl)-7,7,10,10,37,37-hexamethyl-3,18-dioxa-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16,19,21,23,25,27(42),28(40),29,31(36),32,34,38-hexadecaen-34-amine (CID 174131541) is N,N,15,41-tetrakis(4-tert-butylphenyl)-7,7,10,10,37,37-hexamethyl-3,18-dioxa-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16,19,21,23,25,27(42),28(40),29,31(36),32,34,38-hexadecaen-34-amine.

What is the SMILES notation for N,N,15,41-tetrakis(4-tert-butylphenyl)-7,7,10,10,37,37-hexamethyl-3,18-dioxa-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16,19,21,23,25,27(42),28(40),29,31(36),32,34,38-hexadecaen-34-amine?

The canonical SMILES for N,N,15,41-tetrakis(4-tert-butylphenyl)-7,7,10,10,37,37-hexamethyl-3,18-dioxa-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16,19,21,23,25,27(42),28(40),29,31(36),32,34,38-hexadecaen-34-amine is CC(C)(C)c1ccc(N2B3c4oc5cc6c(cc5c4N(c4ccc(C(C)(C)C)cc4)c4c3c(cc3c4oc4ccccc43)-c3cc4c(cc32)C(C)(C)c2cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)ccc2-4)C(C)(C)CCC6(C)C)cc1.

What is the InChIKey of N,N,15,41-tetrakis(4-tert-butylphenyl)-7,7,10,10,37,37-hexamethyl-3,18-dioxa-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16,19,21,23,25,27(42),28(40),29,31(36),32,34,38-hexadecaen-34-amine?

The InChIKey is QVUYKIBFOPCLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H86BN3O2/c1-77(2,3)49-23-31-53(32-24-49)85(54-33-25-50(26-34-54)78(4,5)6)57-39-40-58-60-44-61-62-45-63-59-21-19-20-22-70(59)88-75(63)74-72(62)84(87(56-37-29-52(30-38-56)80(10,11)12)69(61)47-66(60)83(17,18)65(58)43-57)76-73(86(74)55-35-27-51(28-36-55)79(7,8)9)64-46-67-68(48-71(64)89-76)82(15,16)42-41-81(67,13)14/h19-40,43-48H,41-42H2,1-18H3.

What are the key properties of N,N,15,41-tetrakis(4-tert-butylphenyl)-7,7,10,10,37,37-hexamethyl-3,18-dioxa-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16,19,21,23,25,27(42),28(40),29,31(36),32,34,38-hexadecaen-34-amine?

N,N,15,41-tetrakis(4-tert-butylphenyl)-7,7,10,10,37,37-hexamethyl-3,18-dioxa-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16,19,21,23,25,27(42),28(40),29,31(36),32,34,38-hexadecaen-34-amine has a molecular weight of 1168.43 g/mol, XLogP of 22.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,15,41-tetrakis(4-tert-butylphenyl)-7,7,10,10,37,37-hexamethyl-3,18-dioxa-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.031,36]dotetraconta-2(14),4,6(11),12,16,19,21,23,25,27(42),28(40),29,31(36),32,34,38-hexadecaen-34-amine is sourced from PubChem (CID 174131541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).