18-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene

C63H71BN2O — CID 166019055

About 18-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene

18-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene (PubChem CID 166019055) has the molecular formula C63H71BN2O and a molecular weight of 883.09 g/mol. Its IUPAC name is 18-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene.

Molecular Properties

• Compound Name: 18-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene
• PubChem CID: 166019055
• Molecular Formula: C63H71BN2O
• Molecular Weight: 883.09 g/mol
• Exact Mass: 882.57
• IUPAC Name: 18-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(oc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1-c1ccccc1)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C63H71BN2O/c1-38-31-52-55-53(32-38)66(50-26-23-41(59(5,6)7)33-43(50)39-19-17-16-18-20-39)51-36-47-46(61(10,11)28-29-62(47,12)13)35-49(51)64(55)57-56(65(52)42-24-21-40(22-25-42)58(2,3)4)44-34-45-48(37-54(44)67-57)63(14,15)30-27-60(45,8)9/h16-26,31-37H,27-30H2,1-15H3
• InChIKey: REHCMDKDMONTGZ-UHFFFAOYSA-N
• XLogP: 15.78
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.09
LogP ≤ 5	15.78
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 18-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

The IUPAC name of 18-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene (CID 166019055) is 18-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene.

What is the SMILES notation for 18-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

The canonical SMILES for 18-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(oc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1-c1ccccc1)C(C)(C)CCC3(C)C.

What is the InChIKey of 18-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

The InChIKey is REHCMDKDMONTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H71BN2O/c1-38-31-52-55-53(32-38)66(50-26-23-41(59(5,6)7)33-43(50)39-19-17-16-18-20-39)51-36-47-46(61(10,11)28-29-62(47,12)13)35-49(51)64(55)57-56(65(52)42-24-21-40(22-25-42)58(2,3)4)44-34-45-48(37-54(44)67-57)63(14,15)30-27-60(45,8)9/h16-26,31-37H,27-30H2,1-15H3.

What are the key properties of 18-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene?

18-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene has a molecular weight of 883.09 g/mol, XLogP of 15.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(4-tert-butylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-5,5,8,8,15,23,23,26,26-nonamethyl-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene is sourced from PubChem (CID 166019055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).