16-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12-oxa-22-thia-16-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23,25,27-dodecaene

C45H41B2NOS — CID 164807450

About 16-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12-oxa-22-thia-16-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23,25,27-dodecaene

16-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12-oxa-22-thia-16-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23,25,27-dodecaene (PubChem CID 164807450) has the molecular formula C45H41B2NOS and a molecular weight of 665.52 g/mol. Its IUPAC name is 16-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12-oxa-22-thia-16-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23,25,27-dodecaene.

Molecular Properties

• Compound Name: 16-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12-oxa-22-thia-16-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23,25,27-dodecaene
• PubChem CID: 164807450
• Molecular Formula: C45H41B2NOS
• Molecular Weight: 665.52 g/mol
• Exact Mass: 665.31
• IUPAC Name: 16-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12-oxa-22-thia-16-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23,25,27-dodecaene
• SMILES: CC(C)c1cc(C(C)C)c(B2c3ccccc3Oc3cc4c(cc32)B2c3ccccc3Sc3cccc(c32)N4c2ccccc2)c(C(C)C)c1
• InChI: InChI=1S/C45H41B2NOS/c1-27(2)30-23-32(28(3)4)44(33(24-30)29(5)6)46-34-17-10-12-20-40(34)49-41-26-39-36(25-37(41)46)47-35-18-11-13-21-42(35)50-43-22-14-19-38(45(43)47)48(39)31-15-8-7-9-16-31/h7-29H,1-6H3
• InChIKey: KYGPNKBIQUBIHX-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 12.47 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.52
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12-oxa-22-thia-16-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23,25,27-dodecaene?

The IUPAC name of 16-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12-oxa-22-thia-16-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23,25,27-dodecaene (CID 164807450) is 16-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12-oxa-22-thia-16-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23,25,27-dodecaene.

What is the SMILES notation for 16-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12-oxa-22-thia-16-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23,25,27-dodecaene?

The canonical SMILES for 16-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12-oxa-22-thia-16-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23,25,27-dodecaene is CC(C)c1cc(C(C)C)c(B2c3ccccc3Oc3cc4c(cc32)B2c3ccccc3Sc3cccc(c32)N4c2ccccc2)c(C(C)C)c1.

What is the InChIKey of 16-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12-oxa-22-thia-16-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23,25,27-dodecaene?

The InChIKey is KYGPNKBIQUBIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41B2NOS/c1-27(2)30-23-32(28(3)4)44(33(24-30)29(5)6)46-34-17-10-12-20-40(34)49-41-26-39-36(25-37(41)46)47-35-18-11-13-21-42(35)50-43-22-14-19-38(45(43)47)48(39)31-15-8-7-9-16-31/h7-29H,1-6H3.

What are the key properties of 16-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12-oxa-22-thia-16-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23,25,27-dodecaene?

16-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12-oxa-22-thia-16-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23,25,27-dodecaene has a molecular weight of 665.52 g/mol, XLogP of 8.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12-oxa-22-thia-16-aza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17(29),18,20,23,25,27-dodecaene is sourced from PubChem (CID 164807450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).