9,21-dimethyl-6,18-dinaphthalen-1-yl-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene

C44H30N2 — CID 59182288

About 9,21-dimethyl-6,18-dinaphthalen-1-yl-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene

9,21-dimethyl-6,18-dinaphthalen-1-yl-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene (PubChem CID 59182288) has the molecular formula C44H30N2 and a molecular weight of 586.74 g/mol. Its IUPAC name is 9,21-dimethyl-6,18-dinaphthalen-1-yl-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene.

Molecular Properties

• Compound Name: 9,21-dimethyl-6,18-dinaphthalen-1-yl-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene
• PubChem CID: 59182288
• Molecular Formula: C44H30N2
• Molecular Weight: 586.74 g/mol
• Exact Mass: 586.24
• IUPAC Name: 9,21-dimethyl-6,18-dinaphthalen-1-yl-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene
• SMILES: Cn1c2cc(-c3cccc4ccccc34)ccc2c2c3ccc4c(c3ccc21)c1ccc(-c2cccc3ccccc23)cc1n4C
• InChI: InChI=1S/C44H30N2/c1-45-39-23-21-36-35(43(39)37-19-17-29(25-41(37)45)33-15-7-11-27-9-3-5-13-31(27)33)22-24-40-44(36)38-20-18-30(26-42(38)46(40)2)34-16-8-12-28-10-4-6-14-32(28)34/h3-26H,1-2H3
• InChIKey: YXKLAZXLGZDGNT-UHFFFAOYSA-N
• XLogP: 11.77
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.74
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 9,21-dimethyl-6,18-dinaphthalen-1-yl-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene?

The IUPAC name of 9,21-dimethyl-6,18-dinaphthalen-1-yl-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene (CID 59182288) is 9,21-dimethyl-6,18-dinaphthalen-1-yl-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene.

What is the SMILES notation for 9,21-dimethyl-6,18-dinaphthalen-1-yl-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene?

The canonical SMILES for 9,21-dimethyl-6,18-dinaphthalen-1-yl-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene is Cn1c2cc(-c3cccc4ccccc34)ccc2c2c3ccc4c(c3ccc21)c1ccc(-c2cccc3ccccc23)cc1n4C.

What is the InChIKey of 9,21-dimethyl-6,18-dinaphthalen-1-yl-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene?

The InChIKey is YXKLAZXLGZDGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N2/c1-45-39-23-21-36-35(43(39)37-19-17-29(25-41(37)45)33-15-7-11-27-9-3-5-13-31(27)33)22-24-40-44(36)38-20-18-30(26-42(38)46(40)2)34-16-8-12-28-10-4-6-14-32(28)34/h3-26H,1-2H3.

What are the key properties of 9,21-dimethyl-6,18-dinaphthalen-1-yl-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene?

9,21-dimethyl-6,18-dinaphthalen-1-yl-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene has a molecular weight of 586.74 g/mol, XLogP of 11.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9,21-dimethyl-6,18-dinaphthalen-1-yl-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene is sourced from PubChem (CID 59182288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).