26-(4-tert-butyl-2-phenylphenyl)-10,10-dimethyl-N,N-diphenyl-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.04,9.017,41.018,23.027,40.029,38.031,36.016,42]dotetraconta-3(11),4,6,8,12(42),13,15,17(41),18,20,22,24,27,29(38),31,33,35,39-octadecaen-14-amine

C67H50BN3S2 — CID 174126852

About 26-(4-tert-butyl-2-phenylphenyl)-10,10-dimethyl-N,N-diphenyl-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.04,9.017,41.018,23.027,40.029,38.031,36.016,42]dotetraconta-3(11),4,6,8,12(42),13,15,17(41),18,20,22,24,27,29(38),31,33,35,39-octadecaen-14-amine

26-(4-tert-butyl-2-phenylphenyl)-10,10-dimethyl-N,N-diphenyl-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.04,9.017,41.018,23.027,40.029,38.031,36.016,42]dotetraconta-3(11),4,6,8,12(42),13,15,17(41),18,20,22,24,27,29(38),31,33,35,39-octadecaen-14-amine (PubChem CID 174126852) has the molecular formula C67H50BN3S2 and a molecular weight of 972.10 g/mol. Its IUPAC name is 26-(4-tert-butyl-2-phenylphenyl)-10,10-dimethyl-N,N-diphenyl-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.04,9.017,41.018,23.027,40.029,38.031,36.016,42]dotetraconta-3(11),4,6,8,12(42),13,15,17(41),18,20,22,24,27,29(38),31,33,35,39-octadecaen-14-amine.

Molecular Properties

• Compound Name: 26-(4-tert-butyl-2-phenylphenyl)-10,10-dimethyl-N,N-diphenyl-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.04,9.017,41.018,23.027,40.029,38.031,36.016,42]dotetraconta-3(11),4,6,8,12(42),13,15,17(41),18,20,22,24,27,29(38),31,33,35,39-octadecaen-14-amine
• PubChem CID: 174126852
• Molecular Formula: C67H50BN3S2
• Molecular Weight: 972.10 g/mol
• Exact Mass: 971.35
• IUPAC Name: 26-(4-tert-butyl-2-phenylphenyl)-10,10-dimethyl-N,N-diphenyl-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.04,9.017,41.018,23.027,40.029,38.031,36.016,42]dotetraconta-3(11),4,6,8,12(42),13,15,17(41),18,20,22,24,27,29(38),31,33,35,39-octadecaen-14-amine
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c2cc2ccccc2c5-c2cc(N(c5ccccc5)c5ccccc5)cc5c6c(n3c25)-c2ccccc2C6(C)C)Sc2ccccc2S4)c(-c2ccccc2)c1
• InChI: InChI=1S/C67H50BN3S2/c1-66(2,3)43-33-34-54(49(36-43)41-21-9-6-10-22-41)70-55-40-60-59(72-57-31-19-20-32-58(57)73-60)39-53(55)68-63-56(70)35-42-23-15-16-28-47(42)61(63)50-37-46(69(44-24-11-7-12-25-44)45-26-13-8-14-27-45)38-51-62-65(71(68)64(50)51)48-29-17-18-30-52(48)67(62,4)5/h6-40H,1-5H3
• InChIKey: PKICKMRHXMXXOR-UHFFFAOYSA-N
• XLogP: 17.57
• TPSA: 11.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.10
LogP ≤ 5	17.57
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 26-(4-tert-butyl-2-phenylphenyl)-10,10-dimethyl-N,N-diphenyl-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.04,9.017,41.018,23.027,40.029,38.031,36.016,42]dotetraconta-3(11),4,6,8,12(42),13,15,17(41),18,20,22,24,27,29(38),31,33,35,39-octadecaen-14-amine?

The IUPAC name of 26-(4-tert-butyl-2-phenylphenyl)-10,10-dimethyl-N,N-diphenyl-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.04,9.017,41.018,23.027,40.029,38.031,36.016,42]dotetraconta-3(11),4,6,8,12(42),13,15,17(41),18,20,22,24,27,29(38),31,33,35,39-octadecaen-14-amine (CID 174126852) is 26-(4-tert-butyl-2-phenylphenyl)-10,10-dimethyl-N,N-diphenyl-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.04,9.017,41.018,23.027,40.029,38.031,36.016,42]dotetraconta-3(11),4,6,8,12(42),13,15,17(41),18,20,22,24,27,29(38),31,33,35,39-octadecaen-14-amine.

What is the SMILES notation for 26-(4-tert-butyl-2-phenylphenyl)-10,10-dimethyl-N,N-diphenyl-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.04,9.017,41.018,23.027,40.029,38.031,36.016,42]dotetraconta-3(11),4,6,8,12(42),13,15,17(41),18,20,22,24,27,29(38),31,33,35,39-octadecaen-14-amine?

The canonical SMILES for 26-(4-tert-butyl-2-phenylphenyl)-10,10-dimethyl-N,N-diphenyl-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.04,9.017,41.018,23.027,40.029,38.031,36.016,42]dotetraconta-3(11),4,6,8,12(42),13,15,17(41),18,20,22,24,27,29(38),31,33,35,39-octadecaen-14-amine is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c2cc2ccccc2c5-c2cc(N(c5ccccc5)c5ccccc5)cc5c6c(n3c25)-c2ccccc2C6(C)C)Sc2ccccc2S4)c(-c2ccccc2)c1.

What is the InChIKey of 26-(4-tert-butyl-2-phenylphenyl)-10,10-dimethyl-N,N-diphenyl-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.04,9.017,41.018,23.027,40.029,38.031,36.016,42]dotetraconta-3(11),4,6,8,12(42),13,15,17(41),18,20,22,24,27,29(38),31,33,35,39-octadecaen-14-amine?

The InChIKey is PKICKMRHXMXXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H50BN3S2/c1-66(2,3)43-33-34-54(49(36-43)41-21-9-6-10-22-41)70-55-40-60-59(72-57-31-19-20-32-58(57)73-60)39-53(55)68-63-56(70)35-42-23-15-16-28-47(42)61(63)50-37-46(69(44-24-11-7-12-25-44)45-26-13-8-14-27-45)38-51-62-65(71(68)64(50)51)48-29-17-18-30-52(48)67(62,4)5/h6-40H,1-5H3.

What are the key properties of 26-(4-tert-butyl-2-phenylphenyl)-10,10-dimethyl-N,N-diphenyl-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.04,9.017,41.018,23.027,40.029,38.031,36.016,42]dotetraconta-3(11),4,6,8,12(42),13,15,17(41),18,20,22,24,27,29(38),31,33,35,39-octadecaen-14-amine?

26-(4-tert-butyl-2-phenylphenyl)-10,10-dimethyl-N,N-diphenyl-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.04,9.017,41.018,23.027,40.029,38.031,36.016,42]dotetraconta-3(11),4,6,8,12(42),13,15,17(41),18,20,22,24,27,29(38),31,33,35,39-octadecaen-14-amine has a molecular weight of 972.10 g/mol, XLogP of 17.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 26-(4-tert-butyl-2-phenylphenyl)-10,10-dimethyl-N,N-diphenyl-30,37-dithia-2,26-diaza-1-boraundecacyclo[23.15.1.12,12.03,11.04,9.017,41.018,23.027,40.029,38.031,36.016,42]dotetraconta-3(11),4,6,8,12(42),13,15,17(41),18,20,22,24,27,29(38),31,33,35,39-octadecaen-14-amine is sourced from PubChem (CID 174126852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).