8,14-bis(4-tert-butylphenyl)-11-[4-(3,5-ditert-butylphenyl)pyrido[3,2-d]pyrimidin-2-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C59H60BN5 — CID 164941524

About 8,14-bis(4-tert-butylphenyl)-11-[4-(3,5-ditert-butylphenyl)pyrido[3,2-d]pyrimidin-2-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

8,14-bis(4-tert-butylphenyl)-11-[4-(3,5-ditert-butylphenyl)pyrido[3,2-d]pyrimidin-2-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 164941524) has the molecular formula C59H60BN5 and a molecular weight of 849.98 g/mol. Its IUPAC name is 8,14-bis(4-tert-butylphenyl)-11-[4-(3,5-ditert-butylphenyl)pyrido[3,2-d]pyrimidin-2-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 8,14-bis(4-tert-butylphenyl)-11-[4-(3,5-ditert-butylphenyl)pyrido[3,2-d]pyrimidin-2-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 164941524
• Molecular Formula: C59H60BN5
• Molecular Weight: 849.98 g/mol
• Exact Mass: 849.49
• IUPAC Name: 8,14-bis(4-tert-butylphenyl)-11-[4-(3,5-ditert-butylphenyl)pyrido[3,2-d]pyrimidin-2-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: CC(C)(C)c1ccc(N2c3ccccc3B3c4ccccc4N(c4ccc(C(C)(C)C)cc4)c4cc(-c5nc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ncccc6n5)cc2c43)cc1
• InChI: InChI=1S/C59H60BN5/c1-56(2,3)39-23-27-43(28-24-39)64-48-21-15-13-18-45(48)60-46-19-14-16-22-49(46)65(44-29-25-40(26-30-44)57(4,5)6)51-35-38(34-50(64)52(51)60)55-62-47-20-17-31-61-54(47)53(63-55)37-32-41(58(7,8)9)36-42(33-37)59(10,11)12/h13-36H,1-12H3
• InChIKey: SHYWZYMNFFIVBR-UHFFFAOYSA-N
• XLogP: 13.63
• TPSA: 45.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.98
LogP ≤ 5	13.63
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 8,14-bis(4-tert-butylphenyl)-11-[4-(3,5-ditert-butylphenyl)pyrido[3,2-d]pyrimidin-2-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 8,14-bis(4-tert-butylphenyl)-11-[4-(3,5-ditert-butylphenyl)pyrido[3,2-d]pyrimidin-2-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 164941524) is 8,14-bis(4-tert-butylphenyl)-11-[4-(3,5-ditert-butylphenyl)pyrido[3,2-d]pyrimidin-2-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 8,14-bis(4-tert-butylphenyl)-11-[4-(3,5-ditert-butylphenyl)pyrido[3,2-d]pyrimidin-2-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 8,14-bis(4-tert-butylphenyl)-11-[4-(3,5-ditert-butylphenyl)pyrido[3,2-d]pyrimidin-2-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is CC(C)(C)c1ccc(N2c3ccccc3B3c4ccccc4N(c4ccc(C(C)(C)C)cc4)c4cc(-c5nc(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ncccc6n5)cc2c43)cc1.

What is the InChIKey of 8,14-bis(4-tert-butylphenyl)-11-[4-(3,5-ditert-butylphenyl)pyrido[3,2-d]pyrimidin-2-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is SHYWZYMNFFIVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H60BN5/c1-56(2,3)39-23-27-43(28-24-39)64-48-21-15-13-18-45(48)60-46-19-14-16-22-49(46)65(44-29-25-40(26-30-44)57(4,5)6)51-35-38(34-50(64)52(51)60)55-62-47-20-17-31-61-54(47)53(63-55)37-32-41(58(7,8)9)36-42(33-37)59(10,11)12/h13-36H,1-12H3.

What are the key properties of 8,14-bis(4-tert-butylphenyl)-11-[4-(3,5-ditert-butylphenyl)pyrido[3,2-d]pyrimidin-2-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

8,14-bis(4-tert-butylphenyl)-11-[4-(3,5-ditert-butylphenyl)pyrido[3,2-d]pyrimidin-2-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 849.98 g/mol, XLogP of 13.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(4-tert-butylphenyl)-11-[4-(3,5-ditert-butylphenyl)pyrido[3,2-d]pyrimidin-2-yl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 164941524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).