18,24-dimethyl-15-(2-methylphenyl)-21-(3-methylphenyl)-N,N-bis(4-propan-2-ylphenyl)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

C71H60BN3 — CID 176862603

About 18,24-dimethyl-15-(2-methylphenyl)-21-(3-methylphenyl)-N,N-bis(4-propan-2-ylphenyl)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

18,24-dimethyl-15-(2-methylphenyl)-21-(3-methylphenyl)-N,N-bis(4-propan-2-ylphenyl)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 176862603) has the molecular formula C71H60BN3 and a molecular weight of 966.09 g/mol. Its IUPAC name is 18,24-dimethyl-15-(2-methylphenyl)-21-(3-methylphenyl)-N,N-bis(4-propan-2-ylphenyl)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: 18,24-dimethyl-15-(2-methylphenyl)-21-(3-methylphenyl)-N,N-bis(4-propan-2-ylphenyl)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: 176862603
• Molecular Formula: C71H60BN3
• Molecular Weight: 966.09 g/mol
• Exact Mass: 965.49
• IUPAC Name: 18,24-dimethyl-15-(2-methylphenyl)-21-(3-methylphenyl)-N,N-bis(4-propan-2-ylphenyl)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)cc4)c4ccc(C(C)C)cc4)cc32)c2ccccc2-5)c1
• InChI: InChI=1S/C71H60BN3/c1-43(2)49-25-29-51(30-26-49)73(52-31-27-50(28-32-52)44(3)4)54-33-34-57-55-19-10-12-21-59(55)71(61(57)40-54)60-22-13-11-20-56(60)58-41-64-67(42-62(58)71)75(65-23-14-9-17-48(65)8)69-39-47(7)38-68-70(69)72(64)63-35-24-46(6)37-66(63)74(68)53-18-15-16-45(5)36-53/h9-44H,1-8H3
• InChIKey: CVDYMWNNEDDFDD-UHFFFAOYSA-N
• XLogP: 17.06
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.09
LogP ≤ 5	17.06
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 18,24-dimethyl-15-(2-methylphenyl)-21-(3-methylphenyl)-N,N-bis(4-propan-2-ylphenyl)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 18,24-dimethyl-15-(2-methylphenyl)-21-(3-methylphenyl)-N,N-bis(4-propan-2-ylphenyl)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 176862603) is 18,24-dimethyl-15-(2-methylphenyl)-21-(3-methylphenyl)-N,N-bis(4-propan-2-ylphenyl)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 18,24-dimethyl-15-(2-methylphenyl)-21-(3-methylphenyl)-N,N-bis(4-propan-2-ylphenyl)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 18,24-dimethyl-15-(2-methylphenyl)-21-(3-methylphenyl)-N,N-bis(4-propan-2-ylphenyl)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)cc4)c4ccc(C(C)C)cc4)cc32)c2ccccc2-5)c1.

What is the InChIKey of 18,24-dimethyl-15-(2-methylphenyl)-21-(3-methylphenyl)-N,N-bis(4-propan-2-ylphenyl)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 CVDYMWNNEDDFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H60BN3/c1-43(2)49-25-29-51(30-26-49)73(52-31-27-50(28-32-52)44(3)4)54-33-34-57-55-19-10-12-21-59(55)71(61(57)40-54)60-22-13-11-20-56(60)58-41-64-67(42-62(58)71)75(65-23-14-9-17-48(65)8)69-39-47(7)38-68-70(69)72(64)63-35-24-46(6)37-66(63)74(68)53-18-15-16-45(5)36-53/h9-44H,1-8H3.

What are the key properties of 18,24-dimethyl-15-(2-methylphenyl)-21-(3-methylphenyl)-N,N-bis(4-propan-2-ylphenyl)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?

18,24-dimethyl-15-(2-methylphenyl)-21-(3-methylphenyl)-N,N-bis(4-propan-2-ylphenyl)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 966.09 g/mol, XLogP of 17.06, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18,24-dimethyl-15-(2-methylphenyl)-21-(3-methylphenyl)-N,N-bis(4-propan-2-ylphenyl)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 176862603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).