18,20-dimethyl-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-19-amine

C71H64B2N4 — CID 155654388

About 18,20-dimethyl-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-19-amine

18,20-dimethyl-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-19-amine (PubChem CID 155654388) has the molecular formula C71H64B2N4 and a molecular weight of 994.95 g/mol. Its IUPAC name is 18,20-dimethyl-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-19-amine.

Molecular Properties

• Compound Name: 18,20-dimethyl-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-19-amine
• PubChem CID: 155654388
• Molecular Formula: C71H64B2N4
• Molecular Weight: 994.95 g/mol
• Exact Mass: 994.53
• IUPAC Name: 18,20-dimethyl-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-19-amine
• SMILES: Cc1c(N(c2ccccc2)c2ccccc2)c(C)c2c3c1N(c1ccccc1)c1ccccc1B3c1cc3c(cc1N2c1ccccc1)N(c1ccccc1)c1ccccc1B3c1c(C(C)C)cc(C(C)C)cc1C(C)C
• InChI: InChI=1S/C71H64B2N4/c1-46(2)51-42-57(47(3)4)67(58(43-51)48(5)6)72-59-38-24-26-40-63(59)75(54-32-18-11-19-33-54)65-45-66-62(44-61(65)72)73-60-39-25-27-41-64(60)76(55-34-20-12-21-35-55)70-49(7)69(50(8)71(68(70)73)77(66)56-36-22-13-23-37-56)74(52-28-14-9-15-29-52)53-30-16-10-17-31-53/h9-48H,1-8H3
• InChIKey: RJLBZZGTTRLHRZ-UHFFFAOYSA-N
• XLogP: 15.53
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	994.95
LogP ≤ 5	15.53
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 18,20-dimethyl-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-19-amine?

The IUPAC name of 18,20-dimethyl-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-19-amine (CID 155654388) is 18,20-dimethyl-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-19-amine.

What is the SMILES notation for 18,20-dimethyl-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-19-amine?

The canonical SMILES for 18,20-dimethyl-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-19-amine is Cc1c(N(c2ccccc2)c2ccccc2)c(C)c2c3c1N(c1ccccc1)c1ccccc1B3c1cc3c(cc1N2c1ccccc1)N(c1ccccc1)c1ccccc1B3c1c(C(C)C)cc(C(C)C)cc1C(C)C.

What is the InChIKey of 18,20-dimethyl-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-19-amine?

The InChIKey is RJLBZZGTTRLHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H64B2N4/c1-46(2)51-42-57(47(3)4)67(58(43-51)48(5)6)72-59-38-24-26-40-63(59)75(54-32-18-11-19-33-54)65-45-66-62(44-61(65)72)73-60-39-25-27-41-64(60)76(55-34-20-12-21-35-55)70-49(7)69(50(8)71(68(70)73)77(66)56-36-22-13-23-37-56)74(52-28-14-9-15-29-52)53-30-16-10-17-31-53/h9-48H,1-8H3.

What are the key properties of 18,20-dimethyl-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-19-amine?

18,20-dimethyl-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-19-amine has a molecular weight of 994.95 g/mol, XLogP of 15.53, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18,20-dimethyl-N,N,12,16,22-pentakis-phenyl-5-[2,4,6-tri(propan-2-yl)phenyl]-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaen-19-amine is sourced from PubChem (CID 155654388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).