9,9-dimethyl-19-phenyl-19-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene

C35H25N — CID 126737984

About 9,9-dimethyl-19-phenyl-19-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene

9,9-dimethyl-19-phenyl-19-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene (PubChem CID 126737984) has the molecular formula C35H25N and a molecular weight of 459.59 g/mol. Its IUPAC name is 9,9-dimethyl-19-phenyl-19-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene.

Molecular Properties

• Compound Name: 9,9-dimethyl-19-phenyl-19-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene
• PubChem CID: 126737984
• Molecular Formula: C35H25N
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.20
• IUPAC Name: 9,9-dimethyl-19-phenyl-19-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene
• SMILES: CC1(C)c2ccccc2-c2c1c1ccccc1c1c2ccc2c3ccccc3n(-c3ccccc3)c21
• InChI: InChI=1S/C35H25N/c1-35(2)29-18-10-8-17-27(29)31-28-21-20-26-23-14-9-11-19-30(23)36(22-12-4-3-5-13-22)34(26)32(28)24-15-6-7-16-25(24)33(31)35/h3-21H,1-2H3
• InChIKey: MRBBKXAJMZDHNM-UHFFFAOYSA-N
• XLogP: 9.40
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	9.40
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 9,9-dimethyl-19-phenyl-19-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene?

The IUPAC name of 9,9-dimethyl-19-phenyl-19-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene (CID 126737984) is 9,9-dimethyl-19-phenyl-19-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene.

What is the SMILES notation for 9,9-dimethyl-19-phenyl-19-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene?

The canonical SMILES for 9,9-dimethyl-19-phenyl-19-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene is CC1(C)c2ccccc2-c2c1c1ccccc1c1c2ccc2c3ccccc3n(-c3ccccc3)c21.

What is the InChIKey of 9,9-dimethyl-19-phenyl-19-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene?

The InChIKey is MRBBKXAJMZDHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25N/c1-35(2)29-18-10-8-17-27(29)31-28-21-20-26-23-14-9-11-19-30(23)36(22-12-4-3-5-13-22)34(26)32(28)24-15-6-7-16-25(24)33(31)35/h3-21H,1-2H3.

What are the key properties of 9,9-dimethyl-19-phenyl-19-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene?

9,9-dimethyl-19-phenyl-19-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene has a molecular weight of 459.59 g/mol, XLogP of 9.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-19-phenyl-19-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene is sourced from PubChem (CID 126737984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).