N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]-N-dibenzofuran-2-yldibenzofuran-3-amine

C48H28N2O2 — CID 118179965

About N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]-N-dibenzofuran-2-yldibenzofuran-3-amine

N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]-N-dibenzofuran-2-yldibenzofuran-3-amine (PubChem CID 118179965) has the molecular formula C48H28N2O2 and a molecular weight of 664.76 g/mol. Its IUPAC name is N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]-N-dibenzofuran-2-yldibenzofuran-3-amine.

Molecular Properties

• Compound Name: N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]-N-dibenzofuran-2-yldibenzofuran-3-amine
• PubChem CID: 118179965
• Molecular Formula: C48H28N2O2
• Molecular Weight: 664.76 g/mol
• Exact Mass: 664.22
• IUPAC Name: N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]-N-dibenzofuran-2-yldibenzofuran-3-amine
• SMILES: c1ccc2c(c1)oc1cc(N(c3ccc(-c4ccc5c6cccc7c8ccccc8n(c5c4)c76)cc3)c3ccc4oc5ccccc5c4c3)ccc12
• InChI: InChI=1S/C48H28N2O2/c1-4-13-42-34(8-1)39-11-7-12-40-35-23-18-30(26-43(35)50(42)48(39)40)29-16-19-31(20-17-29)49(32-22-25-46-41(27-32)37-10-3-6-15-45(37)51-46)33-21-24-38-36-9-2-5-14-44(36)52-47(38)28-33/h1-28H
• InChIKey: YXBWEMVTHGPAEA-UHFFFAOYSA-N
• XLogP: 13.77
• TPSA: 33.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.76
LogP ≤ 5	13.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]-N-dibenzofuran-2-yldibenzofuran-3-amine?

The IUPAC name of N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]-N-dibenzofuran-2-yldibenzofuran-3-amine (CID 118179965) is N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]-N-dibenzofuran-2-yldibenzofuran-3-amine.

What is the SMILES notation for N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]-N-dibenzofuran-2-yldibenzofuran-3-amine?

The canonical SMILES for N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]-N-dibenzofuran-2-yldibenzofuran-3-amine is c1ccc2c(c1)oc1cc(N(c3ccc(-c4ccc5c6cccc7c8ccccc8n(c5c4)c76)cc3)c3ccc4oc5ccccc5c4c3)ccc12.

What is the InChIKey of N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]-N-dibenzofuran-2-yldibenzofuran-3-amine?

The InChIKey is YXBWEMVTHGPAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N2O2/c1-4-13-42-34(8-1)39-11-7-12-40-35-23-18-30(26-43(35)50(42)48(39)40)29-16-19-31(20-17-29)49(32-22-25-46-41(27-32)37-10-3-6-15-45(37)51-46)33-21-24-38-36-9-2-5-14-44(36)52-47(38)28-33/h1-28H.

What are the key properties of N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]-N-dibenzofuran-2-yldibenzofuran-3-amine?

N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]-N-dibenzofuran-2-yldibenzofuran-3-amine has a molecular weight of 664.76 g/mol, XLogP of 13.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]-N-dibenzofuran-2-yldibenzofuran-3-amine is sourced from PubChem (CID 118179965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).