9-N,9-N,19-N,19-N,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-16-oxa-12-thia-22-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaene-9,19-diamine

C69H59B2N3OS — CID 164807372

About 9-N,9-N,19-N,19-N,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-16-oxa-12-thia-22-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaene-9,19-diamine

9-N,9-N,19-N,19-N,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-16-oxa-12-thia-22-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaene-9,19-diamine (PubChem CID 164807372) has the molecular formula C69H59B2N3OS and a molecular weight of 999.94 g/mol. Its IUPAC name is 9-N,9-N,19-N,19-N,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-16-oxa-12-thia-22-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaene-9,19-diamine.

Molecular Properties

• Compound Name: 9-N,9-N,19-N,19-N,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-16-oxa-12-thia-22-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaene-9,19-diamine
• PubChem CID: 164807372
• Molecular Formula: C69H59B2N3OS
• Molecular Weight: 999.94 g/mol
• Exact Mass: 999.46
• IUPAC Name: 9-N,9-N,19-N,19-N,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-16-oxa-12-thia-22-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaene-9,19-diamine
• SMILES: CC(C)c1cc(C(C)C)c(B2c3ccc(N(c4ccccc4)c4ccccc4)cc3Sc3cc4c(cc32)B2c3ccccc3N(c3ccccc3)c3cc(N(c5ccccc5)c5ccccc5)cc(c32)O4)c(C(C)C)c1
• InChI: InChI=1S/C69H59B2N3OS/c1-45(2)48-38-56(46(3)4)68(57(39-48)47(5)6)71-59-37-36-54(72(49-24-12-7-13-25-49)50-26-14-8-15-27-50)42-66(59)76-67-44-64-60(43-61(67)71)70-58-34-22-23-35-62(58)74(53-32-20-11-21-33-53)63-40-55(41-65(75-64)69(63)70)73(51-28-16-9-17-29-51)52-30-18-10-19-31-52/h7-47H,1-6H3
• InChIKey: QXSHXPZQTJCCPT-UHFFFAOYSA-N
• XLogP: 15.38
• TPSA: 18.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	999.94
LogP ≤ 5	15.38
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 9-N,9-N,19-N,19-N,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-16-oxa-12-thia-22-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaene-9,19-diamine?

The IUPAC name of 9-N,9-N,19-N,19-N,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-16-oxa-12-thia-22-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaene-9,19-diamine (CID 164807372) is 9-N,9-N,19-N,19-N,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-16-oxa-12-thia-22-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaene-9,19-diamine.

What is the SMILES notation for 9-N,9-N,19-N,19-N,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-16-oxa-12-thia-22-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaene-9,19-diamine?

The canonical SMILES for 9-N,9-N,19-N,19-N,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-16-oxa-12-thia-22-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaene-9,19-diamine is CC(C)c1cc(C(C)C)c(B2c3ccc(N(c4ccccc4)c4ccccc4)cc3Sc3cc4c(cc32)B2c3ccccc3N(c3ccccc3)c3cc(N(c5ccccc5)c5ccccc5)cc(c32)O4)c(C(C)C)c1.

What is the InChIKey of 9-N,9-N,19-N,19-N,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-16-oxa-12-thia-22-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaene-9,19-diamine?

The InChIKey is QXSHXPZQTJCCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H59B2N3OS/c1-45(2)48-38-56(46(3)4)68(57(39-48)47(5)6)71-59-37-36-54(72(49-24-12-7-13-25-49)50-26-14-8-15-27-50)42-66(59)76-67-44-64-60(43-61(67)71)70-58-34-22-23-35-62(58)74(53-32-20-11-21-33-53)63-40-55(41-65(75-64)69(63)70)73(51-28-16-9-17-29-51)52-30-18-10-19-31-52/h7-47H,1-6H3.

What are the key properties of 9-N,9-N,19-N,19-N,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-16-oxa-12-thia-22-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaene-9,19-diamine?

9-N,9-N,19-N,19-N,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-16-oxa-12-thia-22-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaene-9,19-diamine has a molecular weight of 999.94 g/mol, XLogP of 15.38, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N,9-N,19-N,19-N,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-16-oxa-12-thia-22-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6(11),7,9,14,17,19,21(29),23,25,27-dodecaene-9,19-diamine is sourced from PubChem (CID 164807372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).