29-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-33,40-dioxa-4,20-dithia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.05,10.017,44.019,27.021,26.030,43.032,41.034,39.016,45]pentatetraconta-3(11),5,7,9,12,14,16(45),17,19(27),21,23,25,28(44),30,32(41),34,36,38,42-nonadecaen-13-amine

C66H44BN3O2S2 — CID 174129540

About 29-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-33,40-dioxa-4,20-dithia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.05,10.017,44.019,27.021,26.030,43.032,41.034,39.016,45]pentatetraconta-3(11),5,7,9,12,14,16(45),17,19(27),21,23,25,28(44),30,32(41),34,36,38,42-nonadecaen-13-amine

29-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-33,40-dioxa-4,20-dithia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.05,10.017,44.019,27.021,26.030,43.032,41.034,39.016,45]pentatetraconta-3(11),5,7,9,12,14,16(45),17,19(27),21,23,25,28(44),30,32(41),34,36,38,42-nonadecaen-13-amine (PubChem CID 174129540) 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-33,40-dioxa-4,20-dithia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.05,10.017,44.019,27.021,26.030,43.032,41.034,39.016,45]pentatetraconta-3(11),5,7,9,12,14,16(45),17,19(27),21,23,25,28(44),30,32(41),34,36,38,42-nonadecaen-13-amine.

Molecular Properties

• Compound Name: 29-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-33,40-dioxa-4,20-dithia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.05,10.017,44.019,27.021,26.030,43.032,41.034,39.016,45]pentatetraconta-3(11),5,7,9,12,14,16(45),17,19(27),21,23,25,28(44),30,32(41),34,36,38,42-nonadecaen-13-amine
• PubChem CID: 174129540
• Molecular Formula: C66H44BN3O2S2
• Molecular Weight: 986.04 g/mol
• Exact Mass: 985.30
• IUPAC Name: 29-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-33,40-dioxa-4,20-dithia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.05,10.017,44.019,27.021,26.030,43.032,41.034,39.016,45]pentatetraconta-3(11),5,7,9,12,14,16(45),17,19(27),21,23,25,28(44),30,32(41),34,36,38,42-nonadecaen-13-amine
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c(cc6sc7ccccc7c6c52)-c2ccc(N(c5ccccc5)c5ccccc5)c5c6c7ccccc7sc6n3c25)Oc2ccccc2O4)c(-c2ccccc2)c1
• InChI: InChI=1S/C66H44BN3O2S2/c1-66(2,3)40-31-33-49(46(35-40)39-19-7-4-8-20-39)69-51-38-55-54(71-52-27-15-16-28-53(52)72-55)37-48(51)67-62-47(36-58-59(64(62)69)44-25-13-17-29-56(44)73-58)43-32-34-50(68(41-21-9-5-10-22-41)42-23-11-6-12-24-42)61-60-45-26-14-18-30-57(45)74-65(60)70(67)63(43)61/h4-38H,1-3H3
• InChIKey: VYLOWPBTSAVYHS-UHFFFAOYSA-N
• XLogP: 18.13
• TPSA: 29.87 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	18.13
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-33,40-dioxa-4,20-dithia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.05,10.017,44.019,27.021,26.030,43.032,41.034,39.016,45]pentatetraconta-3(11),5,7,9,12,14,16(45),17,19(27),21,23,25,28(44),30,32(41),34,36,38,42-nonadecaen-13-amine?

The IUPAC name of 29-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-33,40-dioxa-4,20-dithia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.05,10.017,44.019,27.021,26.030,43.032,41.034,39.016,45]pentatetraconta-3(11),5,7,9,12,14,16(45),17,19(27),21,23,25,28(44),30,32(41),34,36,38,42-nonadecaen-13-amine (CID 174129540) is 29-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-33,40-dioxa-4,20-dithia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.05,10.017,44.019,27.021,26.030,43.032,41.034,39.016,45]pentatetraconta-3(11),5,7,9,12,14,16(45),17,19(27),21,23,25,28(44),30,32(41),34,36,38,42-nonadecaen-13-amine.

What is the SMILES notation for 29-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-33,40-dioxa-4,20-dithia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.05,10.017,44.019,27.021,26.030,43.032,41.034,39.016,45]pentatetraconta-3(11),5,7,9,12,14,16(45),17,19(27),21,23,25,28(44),30,32(41),34,36,38,42-nonadecaen-13-amine?

The canonical SMILES for 29-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-33,40-dioxa-4,20-dithia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.05,10.017,44.019,27.021,26.030,43.032,41.034,39.016,45]pentatetraconta-3(11),5,7,9,12,14,16(45),17,19(27),21,23,25,28(44),30,32(41),34,36,38,42-nonadecaen-13-amine is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c(cc6sc7ccccc7c6c52)-c2ccc(N(c5ccccc5)c5ccccc5)c5c6c7ccccc7sc6n3c25)Oc2ccccc2O4)c(-c2ccccc2)c1.

What is the InChIKey of 29-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-33,40-dioxa-4,20-dithia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.05,10.017,44.019,27.021,26.030,43.032,41.034,39.016,45]pentatetraconta-3(11),5,7,9,12,14,16(45),17,19(27),21,23,25,28(44),30,32(41),34,36,38,42-nonadecaen-13-amine?

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

What are the key properties of 29-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-33,40-dioxa-4,20-dithia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.05,10.017,44.019,27.021,26.030,43.032,41.034,39.016,45]pentatetraconta-3(11),5,7,9,12,14,16(45),17,19(27),21,23,25,28(44),30,32(41),34,36,38,42-nonadecaen-13-amine?

29-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-33,40-dioxa-4,20-dithia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.05,10.017,44.019,27.021,26.030,43.032,41.034,39.016,45]pentatetraconta-3(11),5,7,9,12,14,16(45),17,19(27),21,23,25,28(44),30,32(41),34,36,38,42-nonadecaen-13-amine has a molecular weight of 986.04 g/mol, XLogP of 18.13, 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-33,40-dioxa-4,20-dithia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.05,10.017,44.019,27.021,26.030,43.032,41.034,39.016,45]pentatetraconta-3(11),5,7,9,12,14,16(45),17,19(27),21,23,25,28(44),30,32(41),34,36,38,42-nonadecaen-13-amine is sourced from PubChem (CID 174129540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).