16-(2-methyl-4-phenylphenyl)-4-phenyl-8-(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-26-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,20,22,24-dodecaen-12-amine

C79H54BN3O — CID 174127808

About 16-(2-methyl-4-phenylphenyl)-4-phenyl-8-(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-26-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,20,22,24-dodecaen-12-amine

16-(2-methyl-4-phenylphenyl)-4-phenyl-8-(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-26-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,20,22,24-dodecaen-12-amine (PubChem CID 174127808) has the molecular formula C79H54BN3O and a molecular weight of 1072.13 g/mol. Its IUPAC name is 16-(2-methyl-4-phenylphenyl)-4-phenyl-8-(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-26-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,20,22,24-dodecaen-12-amine.

Molecular Properties

• Compound Name: 16-(2-methyl-4-phenylphenyl)-4-phenyl-8-(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-26-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,20,22,24-dodecaen-12-amine
• PubChem CID: 174127808
• Molecular Formula: C79H54BN3O
• Molecular Weight: 1072.13 g/mol
• Exact Mass: 1071.44
• IUPAC Name: 16-(2-methyl-4-phenylphenyl)-4-phenyl-8-(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-26-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,20,22,24-dodecaen-12-amine
• SMILES: Cc1cc(-c2ccccc2)ccc1N1c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc2B2c3c1cc1c(oc4ccccc41)c3-c1cc(-c3ccccc3)ccc1N2c1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C79H54BN3O/c1-53-48-62(57-26-13-5-14-27-57)38-45-72(53)82-74-47-44-66(81(64-40-34-59(35-41-64)54-20-7-2-8-21-54)65-42-36-60(37-43-65)55-22-9-3-10-23-55)51-71(74)80-78-75(82)52-69-68-32-17-18-33-76(68)84-79(69)77(78)70-50-63(58-28-15-6-16-29-58)39-46-73(70)83(80)67-31-19-30-61(49-67)56-24-11-4-12-25-56/h2-52H,1H3
• InChIKey: CJKNZSXOVPETTC-UHFFFAOYSA-N
• XLogP: 20.41
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1072.13
LogP ≤ 5	20.41
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 16-(2-methyl-4-phenylphenyl)-4-phenyl-8-(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-26-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,20,22,24-dodecaen-12-amine?

The IUPAC name of 16-(2-methyl-4-phenylphenyl)-4-phenyl-8-(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-26-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,20,22,24-dodecaen-12-amine (CID 174127808) is 16-(2-methyl-4-phenylphenyl)-4-phenyl-8-(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-26-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,20,22,24-dodecaen-12-amine.

What is the SMILES notation for 16-(2-methyl-4-phenylphenyl)-4-phenyl-8-(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-26-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,20,22,24-dodecaen-12-amine?

The canonical SMILES for 16-(2-methyl-4-phenylphenyl)-4-phenyl-8-(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-26-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,20,22,24-dodecaen-12-amine is Cc1cc(-c2ccccc2)ccc1N1c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc2B2c3c1cc1c(oc4ccccc41)c3-c1cc(-c3ccccc3)ccc1N2c1cccc(-c2ccccc2)c1.

What is the InChIKey of 16-(2-methyl-4-phenylphenyl)-4-phenyl-8-(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-26-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,20,22,24-dodecaen-12-amine?

The InChIKey is CJKNZSXOVPETTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H54BN3O/c1-53-48-62(57-26-13-5-14-27-57)38-45-72(53)82-74-47-44-66(81(64-40-34-59(35-41-64)54-20-7-2-8-21-54)65-42-36-60(37-43-65)55-22-9-3-10-23-55)51-71(74)80-78-75(82)52-69-68-32-17-18-33-76(68)84-79(69)77(78)70-50-63(58-28-15-6-16-29-58)39-46-73(70)83(80)67-31-19-30-61(49-67)56-24-11-4-12-25-56/h2-52H,1H3.

What are the key properties of 16-(2-methyl-4-phenylphenyl)-4-phenyl-8-(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-26-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,20,22,24-dodecaen-12-amine?

16-(2-methyl-4-phenylphenyl)-4-phenyl-8-(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-26-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,20,22,24-dodecaen-12-amine has a molecular weight of 1072.13 g/mol, XLogP of 20.41, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(2-methyl-4-phenylphenyl)-4-phenyl-8-(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-26-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,20,22,24-dodecaen-12-amine is sourced from PubChem (CID 174127808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).