14,14-dimethyl-2-N,2-N,9-N,9-N-tetraphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,4,9-triamine

C45H37N3 — CID 130195403

About 14,14-dimethyl-2-N,2-N,9-N,9-N-tetraphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,4,9-triamine

14,14-dimethyl-2-N,2-N,9-N,9-N-tetraphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,4,9-triamine (PubChem CID 130195403) has the molecular formula C45H37N3 and a molecular weight of 619.81 g/mol. Its IUPAC name is 14,14-dimethyl-2-N,2-N,9-N,9-N-tetraphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,4,9-triamine.

Molecular Properties

• Compound Name: 14,14-dimethyl-2-N,2-N,9-N,9-N-tetraphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,4,9-triamine
• PubChem CID: 130195403
• Molecular Formula: C45H37N3
• Molecular Weight: 619.81 g/mol
• Exact Mass: 619.30
• IUPAC Name: 14,14-dimethyl-2-N,2-N,9-N,9-N-tetraphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,4,9-triamine
• SMILES: CC1(C)CCc2cc(N(c3ccccc3)c3ccccc3)c3ccc4c(N)cc(N(c5ccccc5)c5ccccc5)c5cc1c2c3c45
• InChI: InChI=1S/C45H37N3/c1-45(2)26-25-30-27-40(47(31-15-7-3-8-16-31)32-17-9-4-10-18-32)36-24-23-35-39(46)29-41(37-28-38(45)42(30)44(36)43(35)37)48(33-19-11-5-12-20-33)34-21-13-6-14-22-34/h3-24,27-29H,25-26,46H2,1-2H3
• InChIKey: ZLHOTQXGRMANOG-UHFFFAOYSA-N
• XLogP: 12.33
• TPSA: 32.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.81
LogP ≤ 5	12.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14,14-dimethyl-2-N,2-N,9-N,9-N-tetraphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,4,9-triamine?

The IUPAC name of 14,14-dimethyl-2-N,2-N,9-N,9-N-tetraphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,4,9-triamine (CID 130195403) is 14,14-dimethyl-2-N,2-N,9-N,9-N-tetraphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,4,9-triamine.

What is the SMILES notation for 14,14-dimethyl-2-N,2-N,9-N,9-N-tetraphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,4,9-triamine?

The canonical SMILES for 14,14-dimethyl-2-N,2-N,9-N,9-N-tetraphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,4,9-triamine is CC1(C)CCc2cc(N(c3ccccc3)c3ccccc3)c3ccc4c(N)cc(N(c5ccccc5)c5ccccc5)c5cc1c2c3c45.

What is the InChIKey of 14,14-dimethyl-2-N,2-N,9-N,9-N-tetraphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,4,9-triamine?

The InChIKey is ZLHOTQXGRMANOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37N3/c1-45(2)26-25-30-27-40(47(31-15-7-3-8-16-31)32-17-9-4-10-18-32)36-24-23-35-39(46)29-41(37-28-38(45)42(30)44(36)43(35)37)48(33-19-11-5-12-20-33)34-21-13-6-14-22-34/h3-24,27-29H,25-26,46H2,1-2H3.

What are the key properties of 14,14-dimethyl-2-N,2-N,9-N,9-N-tetraphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,4,9-triamine?

14,14-dimethyl-2-N,2-N,9-N,9-N-tetraphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,4,9-triamine has a molecular weight of 619.81 g/mol, XLogP of 12.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14,14-dimethyl-2-N,2-N,9-N,9-N-tetraphenylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1(19),2,4,6,8,10,15,17-octaene-2,4,9-triamine is sourced from PubChem (CID 130195403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).