20,25-bis(2,2-dimethylpropyl)-2',7'-dimethyl-10,11-bis(4-methylphenyl)spiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5(30),6,8,10,14,18,20,22(29),23(28),24,26-tridecaene-17,9'-fluorene]

C65H57BN2 — CID 177289552

About 20,25-bis(2,2-dimethylpropyl)-2',7'-dimethyl-10,11-bis(4-methylphenyl)spiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5(30),6,8,10,14,18,20,22(29),23(28),24,26-tridecaene-17,9'-fluorene]

20,25-bis(2,2-dimethylpropyl)-2',7'-dimethyl-10,11-bis(4-methylphenyl)spiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5(30),6,8,10,14,18,20,22(29),23(28),24,26-tridecaene-17,9'-fluorene] (PubChem CID 177289552) has the molecular formula C65H57BN2 and a molecular weight of 877.00 g/mol. Its IUPAC name is 20,25-bis(2,2-dimethylpropyl)-2',7'-dimethyl-10,11-bis(4-methylphenyl)spiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5(30),6,8,10,14,18,20,22(29),23(28),24,26-tridecaene-17,9'-fluorene].

Molecular Properties

• Compound Name: 20,25-bis(2,2-dimethylpropyl)-2',7'-dimethyl-10,11-bis(4-methylphenyl)spiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5(30),6,8,10,14,18,20,22(29),23(28),24,26-tridecaene-17,9'-fluorene]
• PubChem CID: 177289552
• Molecular Formula: C65H57BN2
• Molecular Weight: 877.00 g/mol
• Exact Mass: 876.46
• IUPAC Name: 20,25-bis(2,2-dimethylpropyl)-2',7'-dimethyl-10,11-bis(4-methylphenyl)spiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5(30),6,8,10,14,18,20,22(29),23(28),24,26-tridecaene-17,9'-fluorene]
• SMILES: Cc1ccc(-c2c(-c3ccc(C)cc3)n3c4c(cccc24)B2c4c-3ccc3c4-n4c5c2cc(CC(C)(C)C)cc5c2cc(CC(C)(C)C)cc(c24)C32c3cc(C)ccc3-c3ccc(C)cc32)cc1
• InChI: InChI=1S/C65H57BN2/c1-36-14-20-42(21-15-36)56-46-12-11-13-53-60(46)67(58(56)43-22-16-37(2)17-23-43)55-27-26-49-62-57(55)66(53)54-33-41(35-64(8,9)10)31-48-47-30-40(34-63(5,6)7)32-52(59(47)68(62)61(48)54)65(49)50-28-38(3)18-24-44(50)45-25-19-39(4)29-51(45)65/h11-33H,34-35H2,1-10H3
• InChIKey: DORLIMWJYKPXLU-UHFFFAOYSA-N
• XLogP: 14.29
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.00
LogP ≤ 5	14.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20,25-bis(2,2-dimethylpropyl)-2',7'-dimethyl-10,11-bis(4-methylphenyl)spiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5(30),6,8,10,14,18,20,22(29),23(28),24,26-tridecaene-17,9'-fluorene]?

The IUPAC name of 20,25-bis(2,2-dimethylpropyl)-2',7'-dimethyl-10,11-bis(4-methylphenyl)spiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5(30),6,8,10,14,18,20,22(29),23(28),24,26-tridecaene-17,9'-fluorene] (CID 177289552) is 20,25-bis(2,2-dimethylpropyl)-2',7'-dimethyl-10,11-bis(4-methylphenyl)spiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5(30),6,8,10,14,18,20,22(29),23(28),24,26-tridecaene-17,9'-fluorene].

What is the SMILES notation for 20,25-bis(2,2-dimethylpropyl)-2',7'-dimethyl-10,11-bis(4-methylphenyl)spiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5(30),6,8,10,14,18,20,22(29),23(28),24,26-tridecaene-17,9'-fluorene]?

The canonical SMILES for 20,25-bis(2,2-dimethylpropyl)-2',7'-dimethyl-10,11-bis(4-methylphenyl)spiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5(30),6,8,10,14,18,20,22(29),23(28),24,26-tridecaene-17,9'-fluorene] is Cc1ccc(-c2c(-c3ccc(C)cc3)n3c4c(cccc24)B2c4c-3ccc3c4-n4c5c2cc(CC(C)(C)C)cc5c2cc(CC(C)(C)C)cc(c24)C32c3cc(C)ccc3-c3ccc(C)cc32)cc1.

What is the InChIKey of 20,25-bis(2,2-dimethylpropyl)-2',7'-dimethyl-10,11-bis(4-methylphenyl)spiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5(30),6,8,10,14,18,20,22(29),23(28),24,26-tridecaene-17,9'-fluorene]?

The InChIKey is DORLIMWJYKPXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H57BN2/c1-36-14-20-42(21-15-36)56-46-12-11-13-53-60(46)67(58(56)43-22-16-37(2)17-23-43)55-27-26-49-62-57(55)66(53)54-33-41(35-64(8,9)10)31-48-47-30-40(34-63(5,6)7)32-52(59(47)68(62)61(48)54)65(49)50-28-38(3)18-24-44(50)45-25-19-39(4)29-51(45)65/h11-33H,34-35H2,1-10H3.

What are the key properties of 20,25-bis(2,2-dimethylpropyl)-2',7'-dimethyl-10,11-bis(4-methylphenyl)spiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5(30),6,8,10,14,18,20,22(29),23(28),24,26-tridecaene-17,9'-fluorene]?

20,25-bis(2,2-dimethylpropyl)-2',7'-dimethyl-10,11-bis(4-methylphenyl)spiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5(30),6,8,10,14,18,20,22(29),23(28),24,26-tridecaene-17,9'-fluorene] has a molecular weight of 877.00 g/mol, XLogP of 14.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 20,25-bis(2,2-dimethylpropyl)-2',7'-dimethyl-10,11-bis(4-methylphenyl)spiro[1,12-diaza-4-boranonacyclo[16.10.1.15,9.02,16.03,13.04,27.022,29.023,28.012,30]triaconta-2(16),3(13),5(30),6,8,10,14,18,20,22(29),23(28),24,26-tridecaene-17,9'-fluorene] is sourced from PubChem (CID 177289552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).