29-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-20,40-dioxa-10,33-dithia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.019,27.021,26.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,19(27),21,23,25,28(44),30,32(41),34,36,38,42-nonadecaen-14-amine

C66H44BN3O2S2 — CID 174129507

About 29-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-20,40-dioxa-10,33-dithia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.019,27.021,26.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,19(27),21,23,25,28(44),30,32(41),34,36,38,42-nonadecaen-14-amine

29-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-20,40-dioxa-10,33-dithia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.019,27.021,26.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,19(27),21,23,25,28(44),30,32(41),34,36,38,42-nonadecaen-14-amine (PubChem CID 174129507) has the molecular formula C66H44BN3O2S2 and a molecular weight of 986.04 g/mol. Its IUPAC name is 29-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-20,40-dioxa-10,33-dithia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.019,27.021,26.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,19(27),21,23,25,28(44),30,32(41),34,36,38,42-nonadecaen-14-amine.

Molecular Properties

• Compound Name: 29-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-20,40-dioxa-10,33-dithia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.019,27.021,26.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,19(27),21,23,25,28(44),30,32(41),34,36,38,42-nonadecaen-14-amine
• PubChem CID: 174129507
• Molecular Formula: C66H44BN3O2S2
• Molecular Weight: 986.04 g/mol
• Exact Mass: 985.30
• IUPAC Name: 29-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-20,40-dioxa-10,33-dithia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.019,27.021,26.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,19(27),21,23,25,28(44),30,32(41),34,36,38,42-nonadecaen-14-amine
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c(cc6oc7ccccc7c6c52)-c2cc(N(c5ccccc5)c5ccccc5)cc5c6sc7ccccc7c6n3c25)Oc2ccccc2S4)c(-c2ccccc2)c1
• InChI: InChI=1S/C66H44BN3O2S2/c1-66(2,3)40-31-32-51(46(33-40)39-19-7-4-8-20-39)69-52-38-59-55(72-54-28-16-18-30-58(54)73-59)37-50(52)67-61-47(36-56-60(64(61)69)44-25-13-15-27-53(44)71-56)48-34-43(68(41-21-9-5-10-22-41)42-23-11-6-12-24-42)35-49-62(48)70(67)63-45-26-14-17-29-57(45)74-65(49)63/h4-38H,1-3H3
• InChIKey: MQSIDKWIEOCODN-UHFFFAOYSA-N
• XLogP: 18.02
• TPSA: 33.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	986.04
LogP ≤ 5	18.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 29-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-20,40-dioxa-10,33-dithia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.019,27.021,26.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,19(27),21,23,25,28(44),30,32(41),34,36,38,42-nonadecaen-14-amine?

The IUPAC name of 29-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-20,40-dioxa-10,33-dithia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.019,27.021,26.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,19(27),21,23,25,28(44),30,32(41),34,36,38,42-nonadecaen-14-amine (CID 174129507) is 29-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-20,40-dioxa-10,33-dithia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.019,27.021,26.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,19(27),21,23,25,28(44),30,32(41),34,36,38,42-nonadecaen-14-amine.

What is the SMILES notation for 29-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-20,40-dioxa-10,33-dithia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.019,27.021,26.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,19(27),21,23,25,28(44),30,32(41),34,36,38,42-nonadecaen-14-amine?

The canonical SMILES for 29-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-20,40-dioxa-10,33-dithia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.019,27.021,26.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,19(27),21,23,25,28(44),30,32(41),34,36,38,42-nonadecaen-14-amine is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c(cc6oc7ccccc7c6c52)-c2cc(N(c5ccccc5)c5ccccc5)cc5c6sc7ccccc7c6n3c25)Oc2ccccc2S4)c(-c2ccccc2)c1.

What is the InChIKey of 29-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-20,40-dioxa-10,33-dithia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.019,27.021,26.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,19(27),21,23,25,28(44),30,32(41),34,36,38,42-nonadecaen-14-amine?

The InChIKey is MQSIDKWIEOCODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H44BN3O2S2/c1-66(2,3)40-31-32-51(46(33-40)39-19-7-4-8-20-39)69-52-38-59-55(72-54-28-16-18-30-58(54)73-59)37-50(52)67-61-47(36-56-60(64(61)69)44-25-13-15-27-53(44)71-56)48-34-43(68(41-21-9-5-10-22-41)42-23-11-6-12-24-42)35-49-62(48)70(67)63-45-26-14-17-29-57(45)74-65(49)63/h4-38H,1-3H3.

What are the key properties of 29-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-20,40-dioxa-10,33-dithia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.019,27.021,26.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,19(27),21,23,25,28(44),30,32(41),34,36,38,42-nonadecaen-14-amine?

29-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-20,40-dioxa-10,33-dithia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.019,27.021,26.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,19(27),21,23,25,28(44),30,32(41),34,36,38,42-nonadecaen-14-amine has a molecular weight of 986.04 g/mol, XLogP of 18.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 29-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-20,40-dioxa-10,33-dithia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.019,27.021,26.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,19(27),21,23,25,28(44),30,32(41),34,36,38,42-nonadecaen-14-amine is sourced from PubChem (CID 174129507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).