N,N,16-triphenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-22-oxa-12-thia-16-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(29),18,20,23,25,27-dodecaen-9-amine

C57H50B2N2OS — CID 164807411

About N,N,16-triphenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-22-oxa-12-thia-16-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(29),18,20,23,25,27-dodecaen-9-amine

N,N,16-triphenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-22-oxa-12-thia-16-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(29),18,20,23,25,27-dodecaen-9-amine (PubChem CID 164807411) has the molecular formula C57H50B2N2OS and a molecular weight of 832.73 g/mol. Its IUPAC name is N,N,16-triphenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-22-oxa-12-thia-16-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(29),18,20,23,25,27-dodecaen-9-amine.

Molecular Properties

• Compound Name: N,N,16-triphenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-22-oxa-12-thia-16-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(29),18,20,23,25,27-dodecaen-9-amine
• PubChem CID: 164807411
• Molecular Formula: C57H50B2N2OS
• Molecular Weight: 832.73 g/mol
• Exact Mass: 832.38
• IUPAC Name: N,N,16-triphenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-22-oxa-12-thia-16-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(29),18,20,23,25,27-dodecaen-9-amine
• SMILES: CC(C)c1cc(C(C)C)c(B2c3ccc(N(c4ccccc4)c4ccccc4)cc3Sc3cc4c(cc32)B2c3ccccc3Oc3cccc(c32)N4c2ccccc2)c(C(C)C)c1
• InChI: InChI=1S/C57H50B2N2OS/c1-36(2)39-31-44(37(3)4)56(45(32-39)38(5)6)59-47-30-29-43(60(40-19-10-7-11-20-40)41-21-12-8-13-22-41)33-54(47)63-55-35-51-48(34-49(55)59)58-46-25-16-17-27-52(46)62-53-28-18-26-50(57(53)58)61(51)42-23-14-9-15-24-42/h7-38H,1-6H3
• InChIKey: FDPCCQSFIZBWMM-UHFFFAOYSA-N
• XLogP: 11.91
• TPSA: 15.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.73
LogP ≤ 5	11.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N,16-triphenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-22-oxa-12-thia-16-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(29),18,20,23,25,27-dodecaen-9-amine?

The IUPAC name of N,N,16-triphenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-22-oxa-12-thia-16-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(29),18,20,23,25,27-dodecaen-9-amine (CID 164807411) is N,N,16-triphenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-22-oxa-12-thia-16-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(29),18,20,23,25,27-dodecaen-9-amine.

What is the SMILES notation for N,N,16-triphenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-22-oxa-12-thia-16-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(29),18,20,23,25,27-dodecaen-9-amine?

The canonical SMILES for N,N,16-triphenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-22-oxa-12-thia-16-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(29),18,20,23,25,27-dodecaen-9-amine is CC(C)c1cc(C(C)C)c(B2c3ccc(N(c4ccccc4)c4ccccc4)cc3Sc3cc4c(cc32)B2c3ccccc3Oc3cccc(c32)N4c2ccccc2)c(C(C)C)c1.

What is the InChIKey of N,N,16-triphenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-22-oxa-12-thia-16-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(29),18,20,23,25,27-dodecaen-9-amine?

The InChIKey is FDPCCQSFIZBWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H50B2N2OS/c1-36(2)39-31-44(37(3)4)56(45(32-39)38(5)6)59-47-30-29-43(60(40-19-10-7-11-20-40)41-21-12-8-13-22-41)33-54(47)63-55-35-51-48(34-49(55)59)58-46-25-16-17-27-52(46)62-53-28-18-26-50(57(53)58)61(51)42-23-14-9-15-24-42/h7-38H,1-6H3.

What are the key properties of N,N,16-triphenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-22-oxa-12-thia-16-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(29),18,20,23,25,27-dodecaen-9-amine?

N,N,16-triphenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-22-oxa-12-thia-16-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(29),18,20,23,25,27-dodecaen-9-amine has a molecular weight of 832.73 g/mol, XLogP of 11.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,16-triphenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-22-oxa-12-thia-16-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(29),18,20,23,25,27-dodecaen-9-amine is sourced from PubChem (CID 164807411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).