29-(4-butyl-2-phenylphenyl)-10,10-dimethyl-N,N-diphenyl-19-oxa-33,40-dithia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.018,26.020,25.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,20,22,24,26,28(44),30,32(41),34,36,38,42-nonadecaen-14-amine

C69H50BN3OS2 — CID 174141036

About 29-(4-butyl-2-phenylphenyl)-10,10-dimethyl-N,N-diphenyl-19-oxa-33,40-dithia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.018,26.020,25.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,20,22,24,26,28(44),30,32(41),34,36,38,42-nonadecaen-14-amine

29-(4-butyl-2-phenylphenyl)-10,10-dimethyl-N,N-diphenyl-19-oxa-33,40-dithia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.018,26.020,25.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,20,22,24,26,28(44),30,32(41),34,36,38,42-nonadecaen-14-amine (PubChem CID 174141036) has the molecular formula C69H50BN3OS2 and a molecular weight of 1012.12 g/mol. Its IUPAC name is 29-(4-butyl-2-phenylphenyl)-10,10-dimethyl-N,N-diphenyl-19-oxa-33,40-dithia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.018,26.020,25.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,20,22,24,26,28(44),30,32(41),34,36,38,42-nonadecaen-14-amine.

Molecular Properties

• Compound Name: 29-(4-butyl-2-phenylphenyl)-10,10-dimethyl-N,N-diphenyl-19-oxa-33,40-dithia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.018,26.020,25.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,20,22,24,26,28(44),30,32(41),34,36,38,42-nonadecaen-14-amine
• PubChem CID: 174141036
• Molecular Formula: C69H50BN3OS2
• Molecular Weight: 1012.12 g/mol
• Exact Mass: 1011.35
• IUPAC Name: 29-(4-butyl-2-phenylphenyl)-10,10-dimethyl-N,N-diphenyl-19-oxa-33,40-dithia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.018,26.020,25.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,20,22,24,26,28(44),30,32(41),34,36,38,42-nonadecaen-14-amine
• SMILES: CCCCc1ccc(N2c3cc4c(cc3B3c5c2cc2c(oc6ccccc62)c5-c2cc(N(c5ccccc5)c5ccccc5)cc5c6c(n3c25)-c2ccccc2C6(C)C)Sc2ccccc2S4)c(-c2ccccc2)c1
• InChI: InChI=1S/C69H50BN3OS2/c1-4-5-21-42-34-35-55(49(36-42)43-22-9-6-10-23-43)72-56-41-62-61(75-59-32-19-20-33-60(59)76-62)40-54(56)70-65-57(72)39-50-47-28-16-18-31-58(47)74-68(50)63(65)51-37-46(71(44-24-11-7-12-25-44)45-26-13-8-14-27-45)38-52-64-67(73(70)66(51)52)48-29-15-17-30-53(48)69(64,2)3/h6-20,22-41H,4-5,21H2,1-3H3
• InChIKey: MFFQCKQEIXXFKG-UHFFFAOYSA-N
• XLogP: 18.36
• TPSA: 24.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1012.12
LogP ≤ 5	18.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 29-(4-butyl-2-phenylphenyl)-10,10-dimethyl-N,N-diphenyl-19-oxa-33,40-dithia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.018,26.020,25.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,20,22,24,26,28(44),30,32(41),34,36,38,42-nonadecaen-14-amine?

The IUPAC name of 29-(4-butyl-2-phenylphenyl)-10,10-dimethyl-N,N-diphenyl-19-oxa-33,40-dithia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.018,26.020,25.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,20,22,24,26,28(44),30,32(41),34,36,38,42-nonadecaen-14-amine (CID 174141036) is 29-(4-butyl-2-phenylphenyl)-10,10-dimethyl-N,N-diphenyl-19-oxa-33,40-dithia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.018,26.020,25.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,20,22,24,26,28(44),30,32(41),34,36,38,42-nonadecaen-14-amine.

What is the SMILES notation for 29-(4-butyl-2-phenylphenyl)-10,10-dimethyl-N,N-diphenyl-19-oxa-33,40-dithia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.018,26.020,25.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,20,22,24,26,28(44),30,32(41),34,36,38,42-nonadecaen-14-amine?

The canonical SMILES for 29-(4-butyl-2-phenylphenyl)-10,10-dimethyl-N,N-diphenyl-19-oxa-33,40-dithia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.018,26.020,25.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,20,22,24,26,28(44),30,32(41),34,36,38,42-nonadecaen-14-amine is CCCCc1ccc(N2c3cc4c(cc3B3c5c2cc2c(oc6ccccc62)c5-c2cc(N(c5ccccc5)c5ccccc5)cc5c6c(n3c25)-c2ccccc2C6(C)C)Sc2ccccc2S4)c(-c2ccccc2)c1.

What is the InChIKey of 29-(4-butyl-2-phenylphenyl)-10,10-dimethyl-N,N-diphenyl-19-oxa-33,40-dithia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.018,26.020,25.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,20,22,24,26,28(44),30,32(41),34,36,38,42-nonadecaen-14-amine?

The InChIKey is MFFQCKQEIXXFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H50BN3OS2/c1-4-5-21-42-34-35-55(49(36-42)43-22-9-6-10-23-43)72-56-41-62-61(75-59-32-19-20-33-60(59)76-62)40-54(56)70-65-57(72)39-50-47-28-16-18-31-58(47)74-68(50)63(65)51-37-46(71(44-24-11-7-12-25-44)45-26-13-8-14-27-45)38-52-64-67(73(70)66(51)52)48-29-15-17-30-53(48)69(64,2)3/h6-20,22-41H,4-5,21H2,1-3H3.

What are the key properties of 29-(4-butyl-2-phenylphenyl)-10,10-dimethyl-N,N-diphenyl-19-oxa-33,40-dithia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.018,26.020,25.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,20,22,24,26,28(44),30,32(41),34,36,38,42-nonadecaen-14-amine?

29-(4-butyl-2-phenylphenyl)-10,10-dimethyl-N,N-diphenyl-19-oxa-33,40-dithia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.018,26.020,25.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,20,22,24,26,28(44),30,32(41),34,36,38,42-nonadecaen-14-amine has a molecular weight of 1012.12 g/mol, XLogP of 18.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 29-(4-butyl-2-phenylphenyl)-10,10-dimethyl-N,N-diphenyl-19-oxa-33,40-dithia-2,29-diaza-1-boradodecacyclo[26.15.1.12,12.03,11.04,9.017,44.018,26.020,25.030,43.032,41.034,39.016,45]pentatetraconta-3(11),4,6,8,12(45),13,15,17,20,22,24,26,28(44),30,32(41),34,36,38,42-nonadecaen-14-amine is sourced from PubChem (CID 174141036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).