13,25,37-trimethyl-8-N,20-N,32-N-tris(4-methylphenyl)-8-N,20-N,32-N-tris(9-phenylcarbazol-3-yl)-11,23,35-trioxa-1-aza-4,16,28-triboradodecacyclo[22.16.2.128,36.02,15.03,12.04,39.05,10.016,42.017,22.027,41.029,34.040,43]tritetraconta-2,5(10),6,8,12,14,17(22),18,20,24,26,29(34),30,32,36,38,40(43),41-octadecaene-8,20,32-triamine

C114H78B3N7O3 — CID 158194839

About 13,25,37-trimethyl-8-N,20-N,32-N-tris(4-methylphenyl)-8-N,20-N,32-N-tris(9-phenylcarbazol-3-yl)-11,23,35-trioxa-1-aza-4,16,28-triboradodecacyclo[22.16.2.128,36.02,15.03,12.04,39.05,10.016,42.017,22.027,41.029,34.040,43]tritetraconta-2,5(10),6,8,12,14,17(22),18,20,24,26,29(34),30,32,36,38,40(43),41-octadecaene-8,20,32-triamine

13,25,37-trimethyl-8-N,20-N,32-N-tris(4-methylphenyl)-8-N,20-N,32-N-tris(9-phenylcarbazol-3-yl)-11,23,35-trioxa-1-aza-4,16,28-triboradodecacyclo[22.16.2.128,36.02,15.03,12.04,39.05,10.016,42.017,22.027,41.029,34.040,43]tritetraconta-2,5(10),6,8,12,14,17(22),18,20,24,26,29(34),30,32,36,38,40(43),41-octadecaene-8,20,32-triamine (PubChem CID 158194839) has the molecular formula C114H78B3N7O3 and a molecular weight of 1626.36 g/mol. Its IUPAC name is 13,25,37-trimethyl-8-N,20-N,32-N-tris(4-methylphenyl)-8-N,20-N,32-N-tris(9-phenylcarbazol-3-yl)-11,23,35-trioxa-1-aza-4,16,28-triboradodecacyclo[22.16.2.128,36.02,15.03,12.04,39.05,10.016,42.017,22.027,41.029,34.040,43]tritetraconta-2,5(10),6,8,12,14,17(22),18,20,24,26,29(34),30,32,36,38,40(43),41-octadecaene-8,20,32-triamine.

Molecular Properties

• Compound Name: 13,25,37-trimethyl-8-N,20-N,32-N-tris(4-methylphenyl)-8-N,20-N,32-N-tris(9-phenylcarbazol-3-yl)-11,23,35-trioxa-1-aza-4,16,28-triboradodecacyclo[22.16.2.128,36.02,15.03,12.04,39.05,10.016,42.017,22.027,41.029,34.040,43]tritetraconta-2,5(10),6,8,12,14,17(22),18,20,24,26,29(34),30,32,36,38,40(43),41-octadecaene-8,20,32-triamine
• PubChem CID: 158194839
• Molecular Formula: C114H78B3N7O3
• Molecular Weight: 1626.36 g/mol
• Exact Mass: 1625.64
• IUPAC Name: 13,25,37-trimethyl-8-N,20-N,32-N-tris(4-methylphenyl)-8-N,20-N,32-N-tris(9-phenylcarbazol-3-yl)-11,23,35-trioxa-1-aza-4,16,28-triboradodecacyclo[22.16.2.128,36.02,15.03,12.04,39.05,10.016,42.017,22.027,41.029,34.040,43]tritetraconta-2,5(10),6,8,12,14,17(22),18,20,24,26,29(34),30,32,36,38,40(43),41-octadecaene-8,20,32-triamine
• SMILES: Cc1ccc(N(c2ccc3c(c2)Oc2c(C)cc4c5c2B3c2cc(C)c3c6c2N5c2c(cc(C)c5c2B4c2ccc(N(c4ccc(C)cc4)c4ccc7c(c4)c4ccccc4n7-c4ccccc4)cc2O5)B6c2ccc(N(c4ccc(C)cc4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc2O3)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1
• InChI: InChI=1S/C114H78B3N7O3/c1-67-34-40-76(41-35-67)118(79-49-55-100-88(61-79)85-28-16-19-31-97(85)121(100)73-22-10-7-11-23-73)82-46-52-91-103(64-82)125-112-70(4)58-95-110-106(112)115(91)94-59-71(5)113-107-109(94)124(110)111-96(117(107)93-54-48-84(66-105(93)126-113)120(78-44-38-69(3)39-45-78)81-51-57-102-90(63-81)87-30-18-21-33-99(87)123(102)75-26-14-9-15-27-75)60-72(6)114-108(111)116(95)92-53-47-83(65-104(92)127-114)119(77-42-36-68(2)37-43-77)80-50-56-101-89(62-80)86-29-17-20-32-98(86)122(101)74-24-12-8-13-25-74/h7-66H,1-6H3
• InChIKey: IVBNJGSGNNMWSG-UHFFFAOYSA-N
• XLogP: 23.51
• TPSA: 55.44 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1626.36
LogP ≤ 5	23.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13,25,37-trimethyl-8-N,20-N,32-N-tris(4-methylphenyl)-8-N,20-N,32-N-tris(9-phenylcarbazol-3-yl)-11,23,35-trioxa-1-aza-4,16,28-triboradodecacyclo[22.16.2.128,36.02,15.03,12.04,39.05,10.016,42.017,22.027,41.029,34.040,43]tritetraconta-2,5(10),6,8,12,14,17(22),18,20,24,26,29(34),30,32,36,38,40(43),41-octadecaene-8,20,32-triamine?

The IUPAC name of 13,25,37-trimethyl-8-N,20-N,32-N-tris(4-methylphenyl)-8-N,20-N,32-N-tris(9-phenylcarbazol-3-yl)-11,23,35-trioxa-1-aza-4,16,28-triboradodecacyclo[22.16.2.128,36.02,15.03,12.04,39.05,10.016,42.017,22.027,41.029,34.040,43]tritetraconta-2,5(10),6,8,12,14,17(22),18,20,24,26,29(34),30,32,36,38,40(43),41-octadecaene-8,20,32-triamine (CID 158194839) is 13,25,37-trimethyl-8-N,20-N,32-N-tris(4-methylphenyl)-8-N,20-N,32-N-tris(9-phenylcarbazol-3-yl)-11,23,35-trioxa-1-aza-4,16,28-triboradodecacyclo[22.16.2.128,36.02,15.03,12.04,39.05,10.016,42.017,22.027,41.029,34.040,43]tritetraconta-2,5(10),6,8,12,14,17(22),18,20,24,26,29(34),30,32,36,38,40(43),41-octadecaene-8,20,32-triamine.

What is the SMILES notation for 13,25,37-trimethyl-8-N,20-N,32-N-tris(4-methylphenyl)-8-N,20-N,32-N-tris(9-phenylcarbazol-3-yl)-11,23,35-trioxa-1-aza-4,16,28-triboradodecacyclo[22.16.2.128,36.02,15.03,12.04,39.05,10.016,42.017,22.027,41.029,34.040,43]tritetraconta-2,5(10),6,8,12,14,17(22),18,20,24,26,29(34),30,32,36,38,40(43),41-octadecaene-8,20,32-triamine?

The canonical SMILES for 13,25,37-trimethyl-8-N,20-N,32-N-tris(4-methylphenyl)-8-N,20-N,32-N-tris(9-phenylcarbazol-3-yl)-11,23,35-trioxa-1-aza-4,16,28-triboradodecacyclo[22.16.2.128,36.02,15.03,12.04,39.05,10.016,42.017,22.027,41.029,34.040,43]tritetraconta-2,5(10),6,8,12,14,17(22),18,20,24,26,29(34),30,32,36,38,40(43),41-octadecaene-8,20,32-triamine is Cc1ccc(N(c2ccc3c(c2)Oc2c(C)cc4c5c2B3c2cc(C)c3c6c2N5c2c(cc(C)c5c2B4c2ccc(N(c4ccc(C)cc4)c4ccc7c(c4)c4ccccc4n7-c4ccccc4)cc2O5)B6c2ccc(N(c4ccc(C)cc4)c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc2O3)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)cc1.

What is the InChIKey of 13,25,37-trimethyl-8-N,20-N,32-N-tris(4-methylphenyl)-8-N,20-N,32-N-tris(9-phenylcarbazol-3-yl)-11,23,35-trioxa-1-aza-4,16,28-triboradodecacyclo[22.16.2.128,36.02,15.03,12.04,39.05,10.016,42.017,22.027,41.029,34.040,43]tritetraconta-2,5(10),6,8,12,14,17(22),18,20,24,26,29(34),30,32,36,38,40(43),41-octadecaene-8,20,32-triamine?

The InChIKey is IVBNJGSGNNMWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H78B3N7O3/c1-67-34-40-76(41-35-67)118(79-49-55-100-88(61-79)85-28-16-19-31-97(85)121(100)73-22-10-7-11-23-73)82-46-52-91-103(64-82)125-112-70(4)58-95-110-106(112)115(91)94-59-71(5)113-107-109(94)124(110)111-96(117(107)93-54-48-84(66-105(93)126-113)120(78-44-38-69(3)39-45-78)81-51-57-102-90(63-81)87-30-18-21-33-99(87)123(102)75-26-14-9-15-27-75)60-72(6)114-108(111)116(95)92-53-47-83(65-104(92)127-114)119(77-42-36-68(2)37-43-77)80-50-56-101-89(62-80)86-29-17-20-32-98(86)122(101)74-24-12-8-13-25-74/h7-66H,1-6H3.

What are the key properties of 13,25,37-trimethyl-8-N,20-N,32-N-tris(4-methylphenyl)-8-N,20-N,32-N-tris(9-phenylcarbazol-3-yl)-11,23,35-trioxa-1-aza-4,16,28-triboradodecacyclo[22.16.2.128,36.02,15.03,12.04,39.05,10.016,42.017,22.027,41.029,34.040,43]tritetraconta-2,5(10),6,8,12,14,17(22),18,20,24,26,29(34),30,32,36,38,40(43),41-octadecaene-8,20,32-triamine?

13,25,37-trimethyl-8-N,20-N,32-N-tris(4-methylphenyl)-8-N,20-N,32-N-tris(9-phenylcarbazol-3-yl)-11,23,35-trioxa-1-aza-4,16,28-triboradodecacyclo[22.16.2.128,36.02,15.03,12.04,39.05,10.016,42.017,22.027,41.029,34.040,43]tritetraconta-2,5(10),6,8,12,14,17(22),18,20,24,26,29(34),30,32,36,38,40(43),41-octadecaene-8,20,32-triamine has a molecular weight of 1626.36 g/mol, XLogP of 23.51, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 13,25,37-trimethyl-8-N,20-N,32-N-tris(4-methylphenyl)-8-N,20-N,32-N-tris(9-phenylcarbazol-3-yl)-11,23,35-trioxa-1-aza-4,16,28-triboradodecacyclo[22.16.2.128,36.02,15.03,12.04,39.05,10.016,42.017,22.027,41.029,34.040,43]tritetraconta-2,5(10),6,8,12,14,17(22),18,20,24,26,29(34),30,32,36,38,40(43),41-octadecaene-8,20,32-triamine is sourced from PubChem (CID 158194839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).