20-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6,8,10,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene]

C63H47BN2 — CID 177290034

About 20-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6,8,10,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene]

20-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6,8,10,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene] (PubChem CID 177290034) has the molecular formula C63H47BN2 and a molecular weight of 842.89 g/mol. Its IUPAC name is 20-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6,8,10,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene].

Molecular Properties

• Compound Name: 20-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6,8,10,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene]
• PubChem CID: 177290034
• Molecular Formula: C63H47BN2
• Molecular Weight: 842.89 g/mol
• Exact Mass: 842.38
• IUPAC Name: 20-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6,8,10,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene]
• SMILES: CC(C)(C)c1ccc(-c2cc(C(C)(C)C)ccc2-c2cc3c4c5c2-n2c6ccccc6c6cccc(c62)B5c2cccc5c6cccc(c6n-4c25)C32c3ccccc3-c3ccccc32)cc1
• InChI: InChI=1S/C63H47BN2/c1-61(2,3)37-30-28-36(29-31-37)46-34-38(62(4,5)6)32-33-39(46)47-35-51-60-55-59(47)65-54-27-12-9-18-42(54)43-20-14-25-52(57(43)65)64(55)53-26-15-21-45-44-19-13-24-50(56(44)66(60)58(45)53)63(51)48-22-10-7-16-40(48)41-17-8-11-23-49(41)63/h7-35H,1-6H3
• InChIKey: IMCMASJNVIPNSN-UHFFFAOYSA-N
• XLogP: 13.63
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.89
LogP ≤ 5	13.63
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-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6,8,10,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene]?

The IUPAC name of 20-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6,8,10,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene] (CID 177290034) is 20-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6,8,10,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene].

What is the SMILES notation for 20-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6,8,10,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene]?

The canonical SMILES for 20-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6,8,10,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene] is CC(C)(C)c1ccc(-c2cc(C(C)(C)C)ccc2-c2cc3c4c5c2-n2c6ccccc6c6cccc(c62)B5c2cccc5c6cccc(c6n-4c25)C32c3ccccc3-c3ccccc32)cc1.

What is the InChIKey of 20-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6,8,10,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene]?

The InChIKey is IMCMASJNVIPNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H47BN2/c1-61(2,3)37-30-28-36(29-31-37)46-34-38(62(4,5)6)32-33-39(46)47-35-51-60-55-59(47)65-54-27-12-9-18-42(54)43-20-14-25-52(57(43)65)64(55)53-26-15-21-45-44-19-13-24-50(56(44)66(60)58(45)53)63(51)48-22-10-7-16-40(48)41-17-8-11-23-49(41)63/h7-35H,1-6H3.

What are the key properties of 20-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6,8,10,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene]?

20-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6,8,10,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene] has a molecular weight of 842.89 g/mol, XLogP of 13.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]spiro[5,22-diaza-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6,8,10,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,9'-fluorene] is sourced from PubChem (CID 177290034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).