N,N,2,38-tetraphenyl-13-[2,4,6-tri(propan-2-yl)phenyl]-6-thia-2,24,38-triaza-13,17,31-triboraundecacyclo[37.3.1.03,16.05,14.07,12.017,42.018,23.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5(14),7,9,11,15,18(23),19,21,25,27,29,32,34,36,39(43),40-octadecaen-21-amine

C75H61B3N4S — CID 159804260

About N,N,2,38-tetraphenyl-13-[2,4,6-tri(propan-2-yl)phenyl]-6-thia-2,24,38-triaza-13,17,31-triboraundecacyclo[37.3.1.03,16.05,14.07,12.017,42.018,23.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5(14),7,9,11,15,18(23),19,21,25,27,29,32,34,36,39(43),40-octadecaen-21-amine

N,N,2,38-tetraphenyl-13-[2,4,6-tri(propan-2-yl)phenyl]-6-thia-2,24,38-triaza-13,17,31-triboraundecacyclo[37.3.1.03,16.05,14.07,12.017,42.018,23.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5(14),7,9,11,15,18(23),19,21,25,27,29,32,34,36,39(43),40-octadecaen-21-amine (PubChem CID 159804260) has the molecular formula C75H61B3N4S and a molecular weight of 1082.84 g/mol. Its IUPAC name is N,N,2,38-tetraphenyl-13-[2,4,6-tri(propan-2-yl)phenyl]-6-thia-2,24,38-triaza-13,17,31-triboraundecacyclo[37.3.1.03,16.05,14.07,12.017,42.018,23.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5(14),7,9,11,15,18(23),19,21,25,27,29,32,34,36,39(43),40-octadecaen-21-amine.

Molecular Properties

• Compound Name: N,N,2,38-tetraphenyl-13-[2,4,6-tri(propan-2-yl)phenyl]-6-thia-2,24,38-triaza-13,17,31-triboraundecacyclo[37.3.1.03,16.05,14.07,12.017,42.018,23.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5(14),7,9,11,15,18(23),19,21,25,27,29,32,34,36,39(43),40-octadecaen-21-amine
• PubChem CID: 159804260
• Molecular Formula: C75H61B3N4S
• Molecular Weight: 1082.84 g/mol
• Exact Mass: 1082.49
• IUPAC Name: N,N,2,38-tetraphenyl-13-[2,4,6-tri(propan-2-yl)phenyl]-6-thia-2,24,38-triaza-13,17,31-triboraundecacyclo[37.3.1.03,16.05,14.07,12.017,42.018,23.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5(14),7,9,11,15,18(23),19,21,25,27,29,32,34,36,39(43),40-octadecaen-21-amine
• SMILES: CC(C)c1cc(C(C)C)c(B2c3ccccc3Sc3cc4c(cc32)B2c3ccc(N(c5ccccc5)c5ccccc5)cc3N3c5ccccc5B5c6ccccc6N(c6ccccc6)c6cc(c2c3c65)N4c2ccccc2)c(C(C)C)c1
• InChI: InChI=1S/C75H61B3N4S/c1-47(2)50-41-56(48(3)4)72(57(42-50)49(5)6)78-61-35-21-24-38-70(61)83-71-46-67-62(44-63(71)78)77-60-40-39-55(79(51-25-11-7-12-26-51)52-27-13-8-14-28-52)43-66(60)82-65-37-23-20-34-59(65)76-58-33-19-22-36-64(58)80(53-29-15-9-16-30-53)68-45-69(74(77)75(82)73(68)76)81(67)54-31-17-10-18-32-54/h7-49H,1-6H3
• InChIKey: SVYICARRGFDLOU-UHFFFAOYSA-N
• XLogP: 14.20
• TPSA: 12.96 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1082.84
LogP ≤ 5	14.20
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,2,38-tetraphenyl-13-[2,4,6-tri(propan-2-yl)phenyl]-6-thia-2,24,38-triaza-13,17,31-triboraundecacyclo[37.3.1.03,16.05,14.07,12.017,42.018,23.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5(14),7,9,11,15,18(23),19,21,25,27,29,32,34,36,39(43),40-octadecaen-21-amine?

The IUPAC name of N,N,2,38-tetraphenyl-13-[2,4,6-tri(propan-2-yl)phenyl]-6-thia-2,24,38-triaza-13,17,31-triboraundecacyclo[37.3.1.03,16.05,14.07,12.017,42.018,23.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5(14),7,9,11,15,18(23),19,21,25,27,29,32,34,36,39(43),40-octadecaen-21-amine (CID 159804260) is N,N,2,38-tetraphenyl-13-[2,4,6-tri(propan-2-yl)phenyl]-6-thia-2,24,38-triaza-13,17,31-triboraundecacyclo[37.3.1.03,16.05,14.07,12.017,42.018,23.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5(14),7,9,11,15,18(23),19,21,25,27,29,32,34,36,39(43),40-octadecaen-21-amine.

What is the SMILES notation for N,N,2,38-tetraphenyl-13-[2,4,6-tri(propan-2-yl)phenyl]-6-thia-2,24,38-triaza-13,17,31-triboraundecacyclo[37.3.1.03,16.05,14.07,12.017,42.018,23.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5(14),7,9,11,15,18(23),19,21,25,27,29,32,34,36,39(43),40-octadecaen-21-amine?

The canonical SMILES for N,N,2,38-tetraphenyl-13-[2,4,6-tri(propan-2-yl)phenyl]-6-thia-2,24,38-triaza-13,17,31-triboraundecacyclo[37.3.1.03,16.05,14.07,12.017,42.018,23.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5(14),7,9,11,15,18(23),19,21,25,27,29,32,34,36,39(43),40-octadecaen-21-amine is CC(C)c1cc(C(C)C)c(B2c3ccccc3Sc3cc4c(cc32)B2c3ccc(N(c5ccccc5)c5ccccc5)cc3N3c5ccccc5B5c6ccccc6N(c6ccccc6)c6cc(c2c3c65)N4c2ccccc2)c(C(C)C)c1.

What is the InChIKey of N,N,2,38-tetraphenyl-13-[2,4,6-tri(propan-2-yl)phenyl]-6-thia-2,24,38-triaza-13,17,31-triboraundecacyclo[37.3.1.03,16.05,14.07,12.017,42.018,23.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5(14),7,9,11,15,18(23),19,21,25,27,29,32,34,36,39(43),40-octadecaen-21-amine?

The InChIKey is SVYICARRGFDLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H61B3N4S/c1-47(2)50-41-56(48(3)4)72(57(42-50)49(5)6)78-61-35-21-24-38-70(61)83-71-46-67-62(44-63(71)78)77-60-40-39-55(79(51-25-11-7-12-26-51)52-27-13-8-14-28-52)43-66(60)82-65-37-23-20-34-59(65)76-58-33-19-22-36-64(58)80(53-29-15-9-16-30-53)68-45-69(74(77)75(82)73(68)76)81(67)54-31-17-10-18-32-54/h7-49H,1-6H3.

What are the key properties of N,N,2,38-tetraphenyl-13-[2,4,6-tri(propan-2-yl)phenyl]-6-thia-2,24,38-triaza-13,17,31-triboraundecacyclo[37.3.1.03,16.05,14.07,12.017,42.018,23.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5(14),7,9,11,15,18(23),19,21,25,27,29,32,34,36,39(43),40-octadecaen-21-amine?

N,N,2,38-tetraphenyl-13-[2,4,6-tri(propan-2-yl)phenyl]-6-thia-2,24,38-triaza-13,17,31-triboraundecacyclo[37.3.1.03,16.05,14.07,12.017,42.018,23.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5(14),7,9,11,15,18(23),19,21,25,27,29,32,34,36,39(43),40-octadecaen-21-amine has a molecular weight of 1082.84 g/mol, XLogP of 14.20, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,2,38-tetraphenyl-13-[2,4,6-tri(propan-2-yl)phenyl]-6-thia-2,24,38-triaza-13,17,31-triboraundecacyclo[37.3.1.03,16.05,14.07,12.017,42.018,23.024,41.025,30.031,40.032,37]tritetraconta-1(42),3,5(14),7,9,11,15,18(23),19,21,25,27,29,32,34,36,39(43),40-octadecaen-21-amine is sourced from PubChem (CID 159804260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).