N,N-bis(4-tert-butylphenyl)-18,24-dimethyl-15-(2-methylphenyl)-21-(3-methylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-fluorene]-2'-amine

C73H64BN3 — CID 176862644

About N,N-bis(4-tert-butylphenyl)-18,24-dimethyl-15-(2-methylphenyl)-21-(3-methylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-fluorene]-2'-amine

N,N-bis(4-tert-butylphenyl)-18,24-dimethyl-15-(2-methylphenyl)-21-(3-methylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-fluorene]-2'-amine (PubChem CID 176862644) has the molecular formula C73H64BN3 and a molecular weight of 994.15 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-18,24-dimethyl-15-(2-methylphenyl)-21-(3-methylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-fluorene]-2'-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-18,24-dimethyl-15-(2-methylphenyl)-21-(3-methylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-fluorene]-2'-amine
• PubChem CID: 176862644
• Molecular Formula: C73H64BN3
• Molecular Weight: 994.15 g/mol
• Exact Mass: 993.52
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-18,24-dimethyl-15-(2-methylphenyl)-21-(3-methylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-fluorene]-2'-amine
• SMILES: Cc1cccc(N2c3cc(C)ccc3B3c4cc5c(cc4N(c4ccccc4C)c4cc(C)cc2c43)C2(c3ccccc3-c3ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc32)c2ccccc2-5)c1
• InChI: InChI=1S/C73H64BN3/c1-45-18-17-20-53(38-45)76-66-39-46(2)26-37-63(66)74-64-43-58-56-22-13-15-24-60(56)73(62(58)44-67(64)77(65-25-16-11-19-48(65)4)69-41-47(3)40-68(76)70(69)74)59-23-14-12-21-55(59)57-36-35-54(42-61(57)73)75(51-31-27-49(28-32-51)71(5,6)7)52-33-29-50(30-34-52)72(8,9)10/h11-44H,1-10H3
• InChIKey: WOEOSQFVRDUJCS-UHFFFAOYSA-N
• XLogP: 17.41
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	994.15
LogP ≤ 5	17.41
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 N,N-bis(4-tert-butylphenyl)-18,24-dimethyl-15-(2-methylphenyl)-21-(3-methylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-fluorene]-2'-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-18,24-dimethyl-15-(2-methylphenyl)-21-(3-methylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-fluorene]-2'-amine (CID 176862644) is N,N-bis(4-tert-butylphenyl)-18,24-dimethyl-15-(2-methylphenyl)-21-(3-methylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-fluorene]-2'-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-18,24-dimethyl-15-(2-methylphenyl)-21-(3-methylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-fluorene]-2'-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-18,24-dimethyl-15-(2-methylphenyl)-21-(3-methylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-fluorene]-2'-amine is Cc1cccc(N2c3cc(C)ccc3B3c4cc5c(cc4N(c4ccccc4C)c4cc(C)cc2c43)C2(c3ccccc3-c3ccc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)cc32)c2ccccc2-5)c1.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-18,24-dimethyl-15-(2-methylphenyl)-21-(3-methylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-fluorene]-2'-amine?

The InChIKey is WOEOSQFVRDUJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H64BN3/c1-45-18-17-20-53(38-45)76-66-39-46(2)26-37-63(66)74-64-43-58-56-22-13-15-24-60(56)73(62(58)44-67(64)77(65-25-16-11-19-48(65)4)69-41-47(3)40-68(76)70(69)74)59-23-14-12-21-55(59)57-36-35-54(42-61(57)73)75(51-31-27-49(28-32-51)71(5,6)7)52-33-29-50(30-34-52)72(8,9)10/h11-44H,1-10H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-18,24-dimethyl-15-(2-methylphenyl)-21-(3-methylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-fluorene]-2'-amine?

N,N-bis(4-tert-butylphenyl)-18,24-dimethyl-15-(2-methylphenyl)-21-(3-methylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-fluorene]-2'-amine has a molecular weight of 994.15 g/mol, XLogP of 17.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-18,24-dimethyl-15-(2-methylphenyl)-21-(3-methylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-fluorene]-2'-amine is sourced from PubChem (CID 176862644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).