15,28-dimethyl-9-N,9-N,34-N,34-N,12,31-hexakis-phenyl-20,39-bis(2,4,6-trimethylphenyl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene-9,34-diamine

C96H72B2N4 — CID 174153419

About 15,28-dimethyl-9-N,9-N,34-N,34-N,12,31-hexakis-phenyl-20,39-bis(2,4,6-trimethylphenyl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene-9,34-diamine

15,28-dimethyl-9-N,9-N,34-N,34-N,12,31-hexakis-phenyl-20,39-bis(2,4,6-trimethylphenyl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene-9,34-diamine (PubChem CID 174153419) has the molecular formula C96H72B2N4 and a molecular weight of 1303.28 g/mol. Its IUPAC name is 15,28-dimethyl-9-N,9-N,34-N,34-N,12,31-hexakis-phenyl-20,39-bis(2,4,6-trimethylphenyl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene-9,34-diamine.

Molecular Properties

• Compound Name: 15,28-dimethyl-9-N,9-N,34-N,34-N,12,31-hexakis-phenyl-20,39-bis(2,4,6-trimethylphenyl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene-9,34-diamine
• PubChem CID: 174153419
• Molecular Formula: C96H72B2N4
• Molecular Weight: 1303.28 g/mol
• Exact Mass: 1302.59
• IUPAC Name: 15,28-dimethyl-9-N,9-N,34-N,34-N,12,31-hexakis-phenyl-20,39-bis(2,4,6-trimethylphenyl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene-9,34-diamine
• SMILES: Cc1cc(C)c(-c2cc3c4c(cc5c(-c6c(C)cc(C)cc6C)cc6c7c(cc2c4c57)B2c4ccc(C)cc4N(c4ccccc4)c4cc(N(c5ccccc5)c5ccccc5)cc-6c42)B2c4ccc(N(c5ccccc5)c5ccccc5)cc4N(c4ccccc4)c4cc(C)cc-3c42)c(C)c1
• InChI: InChI=1S/C96H72B2N4/c1-57-39-41-81-85(48-57)101(69-35-23-13-24-36-69)88-52-72(100(67-31-19-11-20-32-67)68-33-21-12-22-34-68)50-80-76-54-74(90-63(7)45-59(3)46-64(90)8)78-55-83-91-75(53-73(89-61(5)43-58(2)44-62(89)6)77-56-84(97(81)96(80)88)92(76)94(78)93(77)91)79-47-60(4)49-87-95(79)98(83)82-42-40-71(51-86(82)102(87)70-37-25-14-26-38-70)99(65-27-15-9-16-28-65)66-29-17-10-18-30-66/h9-56H,1-8H3
• InChIKey: YJNWYEXLGWXYFA-UHFFFAOYSA-N
• XLogP: 21.88
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1303.28
LogP ≤ 5	21.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15,28-dimethyl-9-N,9-N,34-N,34-N,12,31-hexakis-phenyl-20,39-bis(2,4,6-trimethylphenyl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene-9,34-diamine?

The IUPAC name of 15,28-dimethyl-9-N,9-N,34-N,34-N,12,31-hexakis-phenyl-20,39-bis(2,4,6-trimethylphenyl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene-9,34-diamine (CID 174153419) is 15,28-dimethyl-9-N,9-N,34-N,34-N,12,31-hexakis-phenyl-20,39-bis(2,4,6-trimethylphenyl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene-9,34-diamine.

What is the SMILES notation for 15,28-dimethyl-9-N,9-N,34-N,34-N,12,31-hexakis-phenyl-20,39-bis(2,4,6-trimethylphenyl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene-9,34-diamine?

The canonical SMILES for 15,28-dimethyl-9-N,9-N,34-N,34-N,12,31-hexakis-phenyl-20,39-bis(2,4,6-trimethylphenyl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene-9,34-diamine is Cc1cc(C)c(-c2cc3c4c(cc5c(-c6c(C)cc(C)cc6C)cc6c7c(cc2c4c57)B2c4ccc(C)cc4N(c4ccccc4)c4cc(N(c5ccccc5)c5ccccc5)cc-6c42)B2c4ccc(N(c5ccccc5)c5ccccc5)cc4N(c4ccccc4)c4cc(C)cc-3c42)c(C)c1.

What is the InChIKey of 15,28-dimethyl-9-N,9-N,34-N,34-N,12,31-hexakis-phenyl-20,39-bis(2,4,6-trimethylphenyl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene-9,34-diamine?

The InChIKey is YJNWYEXLGWXYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H72B2N4/c1-57-39-41-81-85(48-57)101(69-35-23-13-24-36-69)88-52-72(100(67-31-19-11-20-32-67)68-33-21-12-22-34-68)50-80-76-54-74(90-63(7)45-59(3)46-64(90)8)78-55-83-91-75(53-73(89-61(5)43-58(2)44-62(89)6)77-56-84(97(81)96(80)88)92(76)94(78)93(77)91)79-47-60(4)49-87-95(79)98(83)82-42-40-71(51-86(82)102(87)70-37-25-14-26-38-70)99(65-27-15-9-16-28-65)66-29-17-10-18-30-66/h9-56H,1-8H3.

What are the key properties of 15,28-dimethyl-9-N,9-N,34-N,34-N,12,31-hexakis-phenyl-20,39-bis(2,4,6-trimethylphenyl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene-9,34-diamine?

15,28-dimethyl-9-N,9-N,34-N,34-N,12,31-hexakis-phenyl-20,39-bis(2,4,6-trimethylphenyl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene-9,34-diamine has a molecular weight of 1303.28 g/mol, XLogP of 21.88, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15,28-dimethyl-9-N,9-N,34-N,34-N,12,31-hexakis-phenyl-20,39-bis(2,4,6-trimethylphenyl)-12,31-diaza-5,24-diboradodecacyclo[21.17.1.14,40.15,13.124,32.02,21.03,18.06,11.025,30.037,41.017,44.036,43]tetratetraconta-1(40),2(21),3(18),4(42),6(11),7,9,13,15,17(44),19,22,25(30),26,28,32,34,36(43),37(41),38-icosaene-9,34-diamine is sourced from PubChem (CID 174153419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).