4-(2,2-dimethylpropyl)-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

C50H46N2 — CID 130195182

About 4-(2,2-dimethylpropyl)-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-(2,2-dimethylpropyl)-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 130195182) has the molecular formula C50H46N2 and a molecular weight of 674.93 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-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-(2,2-dimethylpropyl)-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: 130195182
• Molecular Formula: C50H46N2
• Molecular Weight: 674.93 g/mol
• Exact Mass: 674.37
• IUPAC Name: 4-(2,2-dimethylpropyl)-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: CC(C)(C)Cc1cc(N(c2ccccc2)c2ccccc2)c2cc3c4c(cc(N(c5ccccc5)c5ccccc5)c5ccc1c2c54)CCC3(C)C
• InChI: InChI=1S/C50H46N2/c1-49(2,3)33-35-31-45(52(38-22-14-8-15-23-38)39-24-16-9-17-25-39)42-32-43-46-34(28-29-50(43,4)5)30-44(41-27-26-40(35)47(42)48(41)46)51(36-18-10-6-11-19-36)37-20-12-7-13-21-37/h6-27,30-32H,28-29,33H2,1-5H3
• InChIKey: XNWFDEUPDMARDC-UHFFFAOYSA-N
• XLogP: 14.34
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.93
LogP ≤ 5	14.34
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-(2,2-dimethylpropyl)-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-(2,2-dimethylpropyl)-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 130195182) is 4-(2,2-dimethylpropyl)-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-(2,2-dimethylpropyl)-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-(2,2-dimethylpropyl)-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 CC(C)(C)Cc1cc(N(c2ccccc2)c2ccccc2)c2cc3c4c(cc(N(c5ccccc5)c5ccccc5)c5ccc1c2c54)CCC3(C)C.

What is the InChIKey of 4-(2,2-dimethylpropyl)-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 XNWFDEUPDMARDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46N2/c1-49(2,3)33-35-31-45(52(38-22-14-8-15-23-38)39-24-16-9-17-25-39)42-32-43-46-34(28-29-50(43,4)5)30-44(41-27-26-40(35)47(42)48(41)46)51(36-18-10-6-11-19-36)37-20-12-7-13-21-37/h6-27,30-32H,28-29,33H2,1-5H3.

What are the key properties of 4-(2,2-dimethylpropyl)-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-(2,2-dimethylpropyl)-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 674.93 g/mol, XLogP of 14.34, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,2-dimethylpropyl)-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 130195182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).