21,21-dimethyl-N,N-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine

C35H27N — CID 155298572

About 21,21-dimethyl-N,N-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine

21,21-dimethyl-N,N-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine (PubChem CID 155298572) has the molecular formula C35H27N and a molecular weight of 461.61 g/mol. Its IUPAC name is 21,21-dimethyl-N,N-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine.

Molecular Properties

• Compound Name: 21,21-dimethyl-N,N-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine
• PubChem CID: 155298572
• Molecular Formula: C35H27N
• Molecular Weight: 461.61 g/mol
• Exact Mass: 461.21
• IUPAC Name: 21,21-dimethyl-N,N-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine
• SMILES: CC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2c1c1ccccc1c1ccccc21
• InChI: InChI=1S/C35H27N/c1-35(2)32-23-26(36(24-13-5-3-6-14-24)25-15-7-4-8-16-25)21-22-31(32)33-29-19-11-9-17-27(29)28-18-10-12-20-30(28)34(33)35/h3-23H,1-2H3
• InChIKey: NFHDWJPFLMMFRY-UHFFFAOYSA-N
• XLogP: 9.77
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.61
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21,21-dimethyl-N,N-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine?

The IUPAC name of 21,21-dimethyl-N,N-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine (CID 155298572) is 21,21-dimethyl-N,N-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine.

What is the SMILES notation for 21,21-dimethyl-N,N-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine?

The canonical SMILES for 21,21-dimethyl-N,N-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine is CC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2c1c1ccccc1c1ccccc21.

What is the InChIKey of 21,21-dimethyl-N,N-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine?

The InChIKey is NFHDWJPFLMMFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27N/c1-35(2)32-23-26(36(24-13-5-3-6-14-24)25-15-7-4-8-16-25)21-22-31(32)33-29-19-11-9-17-27(29)28-18-10-12-20-30(28)34(33)35/h3-23H,1-2H3.

What are the key properties of 21,21-dimethyl-N,N-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine?

21,21-dimethyl-N,N-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine has a molecular weight of 461.61 g/mol, XLogP of 9.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 21,21-dimethyl-N,N-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine is sourced from PubChem (CID 155298572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).