9-propyl-9-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

C30H23N — CID 160884355

About 9-propyl-9-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-propyl-9-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 160884355) has the molecular formula C30H23N and a molecular weight of 397.52 g/mol. Its IUPAC name is 9-propyl-9-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-propyl-9-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: 160884355
• Molecular Formula: C30H23N
• Molecular Weight: 397.52 g/mol
• Exact Mass: 397.18
• IUPAC Name: 9-propyl-9-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: CCCn1c2ccccc2c2c3ccc4c(c3c3ccccc3c21)Cc1ccccc1-4
• InChI: InChI=1S/C30H23N/c1-2-17-31-27-14-8-7-13-24(27)29-25-16-15-21-20-10-4-3-9-19(20)18-26(21)28(25)22-11-5-6-12-23(22)30(29)31/h3-16H,2,17-18H2,1H3
• InChIKey: MJBZMZRPYHVXLC-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.52
LogP ≤ 5	8.08
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-propyl-9-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-propyl-9-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 160884355) is 9-propyl-9-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-propyl-9-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-propyl-9-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 CCCn1c2ccccc2c2c3ccc4c(c3c3ccccc3c21)Cc1ccccc1-4.

What is the InChIKey of 9-propyl-9-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 MJBZMZRPYHVXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N/c1-2-17-31-27-14-8-7-13-24(27)29-25-16-15-21-20-10-4-3-9-19(20)18-26(21)28(25)22-11-5-6-12-23(22)30(29)31/h3-16H,2,17-18H2,1H3.

What are the key properties of 9-propyl-9-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-propyl-9-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 397.52 g/mol, XLogP of 8.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 9-propyl-9-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 160884355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).