4-butyl-14,14-dimethyl-2-N,2-N,9-N,9-N-tetraphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine

C49H44N2 — CID 130195172

About 4-butyl-14,14-dimethyl-2-N,2-N,9-N,9-N-tetraphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine

4-butyl-14,14-dimethyl-2-N,2-N,9-N,9-N-tetraphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine (PubChem CID 130195172) has the molecular formula C49H44N2 and a molecular weight of 660.91 g/mol. Its IUPAC name is 4-butyl-14,14-dimethyl-2-N,2-N,9-N,9-N-tetraphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine.

Molecular Properties

• Compound Name: 4-butyl-14,14-dimethyl-2-N,2-N,9-N,9-N-tetraphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine
• PubChem CID: 130195172
• Molecular Formula: C49H44N2
• Molecular Weight: 660.91 g/mol
• Exact Mass: 660.35
• IUPAC Name: 4-butyl-14,14-dimethyl-2-N,2-N,9-N,9-N-tetraphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine
• SMILES: CCCCc1cc(N(c2ccccc2)c2ccccc2)c2cc3c4c(cc(N(c5ccccc5)c5ccccc5)c5ccc1c2c54)CCC3(C)C
• InChI: InChI=1S/C49H44N2/c1-4-5-18-34-31-45(51(38-23-14-8-15-24-38)39-25-16-9-17-26-39)42-33-43-46-35(29-30-49(43,2)3)32-44(41-28-27-40(34)47(42)48(41)46)50(36-19-10-6-11-20-36)37-21-12-7-13-22-37/h6-17,19-28,31-33H,4-5,18,29-30H2,1-3H3
• InChIKey: AHHHGWMDOMUQEM-UHFFFAOYSA-N
• XLogP: 14.09
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.91
LogP ≤ 5	14.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-butyl-14,14-dimethyl-2-N,2-N,9-N,9-N-tetraphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine?

The IUPAC name of 4-butyl-14,14-dimethyl-2-N,2-N,9-N,9-N-tetraphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine (CID 130195172) is 4-butyl-14,14-dimethyl-2-N,2-N,9-N,9-N-tetraphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine.

What is the SMILES notation for 4-butyl-14,14-dimethyl-2-N,2-N,9-N,9-N-tetraphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine?

The canonical SMILES for 4-butyl-14,14-dimethyl-2-N,2-N,9-N,9-N-tetraphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine is CCCCc1cc(N(c2ccccc2)c2ccccc2)c2cc3c4c(cc(N(c5ccccc5)c5ccccc5)c5ccc1c2c54)CCC3(C)C.

What is the InChIKey of 4-butyl-14,14-dimethyl-2-N,2-N,9-N,9-N-tetraphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine?

The InChIKey is AHHHGWMDOMUQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H44N2/c1-4-5-18-34-31-45(51(38-23-14-8-15-24-38)39-25-16-9-17-26-39)42-33-43-46-35(29-30-49(43,2)3)32-44(41-28-27-40(34)47(42)48(41)46)50(36-19-10-6-11-20-36)37-21-12-7-13-22-37/h6-17,19-28,31-33H,4-5,18,29-30H2,1-3H3.

What are the key properties of 4-butyl-14,14-dimethyl-2-N,2-N,9-N,9-N-tetraphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine?

4-butyl-14,14-dimethyl-2-N,2-N,9-N,9-N-tetraphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine has a molecular weight of 660.91 g/mol, XLogP of 14.09, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-14,14-dimethyl-2-N,2-N,9-N,9-N-tetraphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8,10,15(19),16-octaene-2,9-diamine is sourced from PubChem (CID 130195172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).