20,20-dimethyl-4-phenyl-8,16-bis(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaen-13-amine

C81H58BN3 — CID 174127887

About 20,20-dimethyl-4-phenyl-8,16-bis(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaen-13-amine

20,20-dimethyl-4-phenyl-8,16-bis(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaen-13-amine (PubChem CID 174127887) has the molecular formula C81H58BN3 and a molecular weight of 1084.19 g/mol. Its IUPAC name is 20,20-dimethyl-4-phenyl-8,16-bis(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaen-13-amine.

Molecular Properties

• Compound Name: 20,20-dimethyl-4-phenyl-8,16-bis(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaen-13-amine
• PubChem CID: 174127887
• Molecular Formula: C81H58BN3
• Molecular Weight: 1084.19 g/mol
• Exact Mass: 1083.47
• IUPAC Name: 20,20-dimethyl-4-phenyl-8,16-bis(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaen-13-amine
• SMILES: CC1(C)c2ccccc2-c2c1cc1c3c2-c2cc(-c4ccccc4)ccc2N(c2cccc(-c4ccccc4)c2)B3c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc2N1c1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C81H58BN3/c1-81(2)72-37-19-18-36-70(72)78-73(81)54-77-80-79(78)71-52-64(59-30-16-7-17-31-59)42-49-75(71)85(69-35-21-33-63(51-69)58-28-14-6-15-29-58)82(80)74-48-47-68(53-76(74)84(77)67-34-20-32-62(50-67)57-26-12-5-13-27-57)83(65-43-38-60(39-44-65)55-22-8-3-9-23-55)66-45-40-61(41-46-66)56-24-10-4-11-25-56/h3-54H,1-2H3
• InChIKey: MWMRLIODNZOXOV-UHFFFAOYSA-N
• XLogP: 20.51
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1084.19
LogP ≤ 5	20.51
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 20,20-dimethyl-4-phenyl-8,16-bis(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaen-13-amine?

The IUPAC name of 20,20-dimethyl-4-phenyl-8,16-bis(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaen-13-amine (CID 174127887) is 20,20-dimethyl-4-phenyl-8,16-bis(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaen-13-amine.

What is the SMILES notation for 20,20-dimethyl-4-phenyl-8,16-bis(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaen-13-amine?

The canonical SMILES for 20,20-dimethyl-4-phenyl-8,16-bis(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaen-13-amine is CC1(C)c2ccccc2-c2c1cc1c3c2-c2cc(-c4ccccc4)ccc2N(c2cccc(-c4ccccc4)c2)B3c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc2N1c1cccc(-c2ccccc2)c1.

What is the InChIKey of 20,20-dimethyl-4-phenyl-8,16-bis(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaen-13-amine?

The InChIKey is MWMRLIODNZOXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H58BN3/c1-81(2)72-37-19-18-36-70(72)78-73(81)54-77-80-79(78)71-52-64(59-30-16-7-17-31-59)42-49-75(71)85(69-35-21-33-63(51-69)58-28-14-6-15-29-58)82(80)74-48-47-68(53-76(74)84(77)67-34-20-32-62(50-67)57-26-12-5-13-27-57)83(65-43-38-60(39-44-65)55-22-8-3-9-23-55)66-45-40-61(41-46-66)56-24-10-4-11-25-56/h3-54H,1-2H3.

What are the key properties of 20,20-dimethyl-4-phenyl-8,16-bis(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaen-13-amine?

20,20-dimethyl-4-phenyl-8,16-bis(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaen-13-amine has a molecular weight of 1084.19 g/mol, XLogP of 20.51, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 20,20-dimethyl-4-phenyl-8,16-bis(3-phenylphenyl)-N,N-bis(4-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.021,26]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18,21,23,25-dodecaen-13-amine is sourced from PubChem (CID 174127887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).