15,21-diphenyl-18-propan-2-yl-25-(4-propan-2-yl-2-pyridinyl)-5-pyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene

C52H42BN5 — CID 156629780

About 15,21-diphenyl-18-propan-2-yl-25-(4-propan-2-yl-2-pyridinyl)-5-pyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene

15,21-diphenyl-18-propan-2-yl-25-(4-propan-2-yl-2-pyridinyl)-5-pyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene (PubChem CID 156629780) has the molecular formula C52H42BN5 and a molecular weight of 747.76 g/mol. Its IUPAC name is 15,21-diphenyl-18-propan-2-yl-25-(4-propan-2-yl-2-pyridinyl)-5-pyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: 15,21-diphenyl-18-propan-2-yl-25-(4-propan-2-yl-2-pyridinyl)-5-pyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene
• PubChem CID: 156629780
• Molecular Formula: C52H42BN5
• Molecular Weight: 747.76 g/mol
• Exact Mass: 747.35
• IUPAC Name: 15,21-diphenyl-18-propan-2-yl-25-(4-propan-2-yl-2-pyridinyl)-5-pyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene
• SMILES: CC(C)c1ccnc(-c2ccc3c(c2)B2c4cc5c(cc4N(c4ccccc4)c4cc(C(C)C)cc(c42)N3c2ccccc2)c2ccccc2n5-c2ccccn2)c1
• InChI: InChI=1S/C52H42BN5/c1-33(2)35-24-26-54-44(28-35)36-22-23-46-42(27-36)53-43-32-47-41(40-19-11-12-20-45(40)58(47)51-21-13-14-25-55-51)31-48(43)57(39-17-9-6-10-18-39)50-30-37(34(3)4)29-49(52(50)53)56(46)38-15-7-5-8-16-38/h5-34H,1-4H3
• InChIKey: OUUUHIGWBCSWLM-UHFFFAOYSA-N
• XLogP: 11.57
• TPSA: 37.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.76
LogP ≤ 5	11.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15,21-diphenyl-18-propan-2-yl-25-(4-propan-2-yl-2-pyridinyl)-5-pyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene?

The IUPAC name of 15,21-diphenyl-18-propan-2-yl-25-(4-propan-2-yl-2-pyridinyl)-5-pyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene (CID 156629780) is 15,21-diphenyl-18-propan-2-yl-25-(4-propan-2-yl-2-pyridinyl)-5-pyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene.

What is the SMILES notation for 15,21-diphenyl-18-propan-2-yl-25-(4-propan-2-yl-2-pyridinyl)-5-pyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene?

The canonical SMILES for 15,21-diphenyl-18-propan-2-yl-25-(4-propan-2-yl-2-pyridinyl)-5-pyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene is CC(C)c1ccnc(-c2ccc3c(c2)B2c4cc5c(cc4N(c4ccccc4)c4cc(C(C)C)cc(c42)N3c2ccccc2)c2ccccc2n5-c2ccccn2)c1.

What is the InChIKey of 15,21-diphenyl-18-propan-2-yl-25-(4-propan-2-yl-2-pyridinyl)-5-pyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene?

The InChIKey is OUUUHIGWBCSWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42BN5/c1-33(2)35-24-26-54-44(28-35)36-22-23-46-42(27-36)53-43-32-47-41(40-19-11-12-20-45(40)58(47)51-21-13-14-25-55-51)31-48(43)57(39-17-9-6-10-18-39)50-30-37(34(3)4)29-49(52(50)53)56(46)38-15-7-5-8-16-38/h5-34H,1-4H3.

What are the key properties of 15,21-diphenyl-18-propan-2-yl-25-(4-propan-2-yl-2-pyridinyl)-5-pyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene?

15,21-diphenyl-18-propan-2-yl-25-(4-propan-2-yl-2-pyridinyl)-5-pyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene has a molecular weight of 747.76 g/mol, XLogP of 11.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15,21-diphenyl-18-propan-2-yl-25-(4-propan-2-yl-2-pyridinyl)-5-pyridin-2-yl-5,15,21-triaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.022,27]octacosa-2,4(12),6,8,10,13,16,18,20(28),22(27),23,25-dodecaene is sourced from PubChem (CID 156629780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).