27-methyl-9-N,9-N,14-N,14-N,32-N,32-N-hexakis-phenyl-19,37-bis[2,4,6-tri(propan-2-yl)phenyl]-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene-9,14,32-triamine

C107H93B2N3 — CID 174153335

About 27-methyl-9-N,9-N,14-N,14-N,32-N,32-N-hexakis-phenyl-19,37-bis[2,4,6-tri(propan-2-yl)phenyl]-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene-9,14,32-triamine

27-methyl-9-N,9-N,14-N,14-N,32-N,32-N-hexakis-phenyl-19,37-bis[2,4,6-tri(propan-2-yl)phenyl]-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene-9,14,32-triamine (PubChem CID 174153335) has the molecular formula C107H93B2N3 and a molecular weight of 1442.57 g/mol. Its IUPAC name is 27-methyl-9-N,9-N,14-N,14-N,32-N,32-N-hexakis-phenyl-19,37-bis[2,4,6-tri(propan-2-yl)phenyl]-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene-9,14,32-triamine.

Molecular Properties

• Compound Name: 27-methyl-9-N,9-N,14-N,14-N,32-N,32-N-hexakis-phenyl-19,37-bis[2,4,6-tri(propan-2-yl)phenyl]-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene-9,14,32-triamine
• PubChem CID: 174153335
• Molecular Formula: C107H93B2N3
• Molecular Weight: 1442.57 g/mol
• Exact Mass: 1441.76
• IUPAC Name: 27-methyl-9-N,9-N,14-N,14-N,32-N,32-N-hexakis-phenyl-19,37-bis[2,4,6-tri(propan-2-yl)phenyl]-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene-9,14,32-triamine
• SMILES: Cc1ccc2c(c1)-c1cc(N(c3ccccc3)c3ccccc3)cc3c1B2c1cc2c(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)cc4c5c(cc6c(-c7c(C(C)C)cc(C(C)C)cc7C(C)C)cc-3c1c6c25)B1c2ccc(N(c3ccccc3)c3ccccc3)cc2-c2cc(N(c3ccccc3)c3ccccc3)cc-4c21
• InChI: InChI=1S/C107H93B2N3/c1-62(2)69-49-80(64(5)6)100(81(50-69)65(7)8)86-58-88-94-56-78(111(73-36-24-16-25-37-73)74-38-26-17-27-39-74)54-92-84-48-68(13)44-46-96(84)108(106(92)94)98-60-90-87(101-82(66(9)10)51-70(63(3)4)52-83(101)67(11)12)59-89-95-57-79(112(75-40-28-18-29-41-75)76-42-30-19-31-43-76)55-93-85-53-77(110(71-32-20-14-21-33-71)72-34-22-15-23-35-72)45-47-97(85)109(107(93)95)99-61-91(86)104(102(88)98)105(90)103(89)99/h14-67H,1-13H3
• InChIKey: YNNQOJIWLLGHOI-UHFFFAOYSA-N
• XLogP: 26.33
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1442.57
LogP ≤ 5	26.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 27-methyl-9-N,9-N,14-N,14-N,32-N,32-N-hexakis-phenyl-19,37-bis[2,4,6-tri(propan-2-yl)phenyl]-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene-9,14,32-triamine?

The IUPAC name of 27-methyl-9-N,9-N,14-N,14-N,32-N,32-N-hexakis-phenyl-19,37-bis[2,4,6-tri(propan-2-yl)phenyl]-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene-9,14,32-triamine (CID 174153335) is 27-methyl-9-N,9-N,14-N,14-N,32-N,32-N-hexakis-phenyl-19,37-bis[2,4,6-tri(propan-2-yl)phenyl]-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene-9,14,32-triamine.

What is the SMILES notation for 27-methyl-9-N,9-N,14-N,14-N,32-N,32-N-hexakis-phenyl-19,37-bis[2,4,6-tri(propan-2-yl)phenyl]-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene-9,14,32-triamine?

The canonical SMILES for 27-methyl-9-N,9-N,14-N,14-N,32-N,32-N-hexakis-phenyl-19,37-bis[2,4,6-tri(propan-2-yl)phenyl]-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene-9,14,32-triamine is Cc1ccc2c(c1)-c1cc(N(c3ccccc3)c3ccccc3)cc3c1B2c1cc2c(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)cc4c5c(cc6c(-c7c(C(C)C)cc(C(C)C)cc7C(C)C)cc-3c1c6c25)B1c2ccc(N(c3ccccc3)c3ccccc3)cc2-c2cc(N(c3ccccc3)c3ccccc3)cc-4c21.

What is the InChIKey of 27-methyl-9-N,9-N,14-N,14-N,32-N,32-N-hexakis-phenyl-19,37-bis[2,4,6-tri(propan-2-yl)phenyl]-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene-9,14,32-triamine?

The InChIKey is YNNQOJIWLLGHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C107H93B2N3/c1-62(2)69-49-80(64(5)6)100(81(50-69)65(7)8)86-58-88-94-56-78(111(73-36-24-16-25-37-73)74-38-26-17-27-39-74)54-92-84-48-68(13)44-46-96(84)108(106(92)94)98-60-90-87(101-82(66(9)10)51-70(63(3)4)52-83(101)67(11)12)59-89-95-57-79(112(75-40-28-18-29-41-75)76-42-30-19-31-43-76)55-93-85-53-77(110(71-32-20-14-21-33-71)72-34-22-15-23-35-72)45-47-97(85)109(107(93)95)99-61-91(86)104(102(88)98)105(90)103(89)99/h14-67H,1-13H3.

What are the key properties of 27-methyl-9-N,9-N,14-N,14-N,32-N,32-N-hexakis-phenyl-19,37-bis[2,4,6-tri(propan-2-yl)phenyl]-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene-9,14,32-triamine?

27-methyl-9-N,9-N,14-N,14-N,32-N,32-N-hexakis-phenyl-19,37-bis[2,4,6-tri(propan-2-yl)phenyl]-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene-9,14,32-triamine has a molecular weight of 1442.57 g/mol, XLogP of 26.33, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 27-methyl-9-N,9-N,14-N,14-N,32-N,32-N-hexakis-phenyl-19,37-bis[2,4,6-tri(propan-2-yl)phenyl]-5,23-diboradodecacyclo[20.16.1.14,38.15,12.123,30.02,20.03,17.06,11.024,29.035,39.016,42.034,41]dotetraconta-1(38),2(20),3(17),4(40),6(11),7,9,12(42),13,15,18,21,24(29),25,27,30(41),31,33,35(39),36-icosaene-9,14,32-triamine is sourced from PubChem (CID 174153335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).