4-(10-azahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23),20-undecaen-10-yl)aniline

C28H18N2 — CID 144751191

About 4-(10-azahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23),20-undecaen-10-yl)aniline

4-(10-azahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23),20-undecaen-10-yl)aniline (PubChem CID 144751191) has the molecular formula C28H18N2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 4-(10-azahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23),20-undecaen-10-yl)aniline.

Molecular Properties

• Compound Name: 4-(10-azahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23),20-undecaen-10-yl)aniline
• PubChem CID: 144751191
• Molecular Formula: C28H18N2
• Molecular Weight: 382.47 g/mol
• Exact Mass: 382.15
• IUPAC Name: 4-(10-azahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23),20-undecaen-10-yl)aniline
• SMILES: Nc1ccc(-n2c3ccccc3c3c4c(ccc32)-c2cccc3cccc-4c23)cc1
• InChI: InChI=1S/C28H18N2/c29-18-11-13-19(14-12-18)30-24-10-2-1-7-22(24)28-25(30)16-15-21-20-8-3-5-17-6-4-9-23(26(17)20)27(21)28/h1-16H,29H2
• InChIKey: HAFNGFKWDSRFHC-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 30.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.47
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(10-azahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23),20-undecaen-10-yl)aniline?

The IUPAC name of 4-(10-azahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23),20-undecaen-10-yl)aniline (CID 144751191) is 4-(10-azahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23),20-undecaen-10-yl)aniline.

What is the SMILES notation for 4-(10-azahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23),20-undecaen-10-yl)aniline?

The canonical SMILES for 4-(10-azahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23),20-undecaen-10-yl)aniline is Nc1ccc(-n2c3ccccc3c3c4c(ccc32)-c2cccc3cccc-4c23)cc1.

What is the InChIKey of 4-(10-azahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23),20-undecaen-10-yl)aniline?

The InChIKey is HAFNGFKWDSRFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N2/c29-18-11-13-19(14-12-18)30-24-10-2-1-7-22(24)28-25(30)16-15-21-20-8-3-5-17-6-4-9-23(26(17)20)27(21)28/h1-16H,29H2.

What are the key properties of 4-(10-azahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23),20-undecaen-10-yl)aniline?

4-(10-azahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23),20-undecaen-10-yl)aniline has a molecular weight of 382.47 g/mol, XLogP of 7.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(10-azahexacyclo[13.7.1.02,14.03,11.04,9.019,23]tricosa-1(22),2(14),3(11),4,6,8,12,15,17,19(23),20-undecaen-10-yl)aniline is sourced from PubChem (CID 144751191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).