N-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-1-yldibenzofuran-2-amine

C48H30N2O — CID 129133956

About N-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-1-yldibenzofuran-2-amine

N-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-1-yldibenzofuran-2-amine (PubChem CID 129133956) has the molecular formula C48H30N2O and a molecular weight of 650.78 g/mol. Its IUPAC name is N-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-1-yldibenzofuran-2-amine.

Molecular Properties

• Compound Name: N-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-1-yldibenzofuran-2-amine
• PubChem CID: 129133956
• Molecular Formula: C48H30N2O
• Molecular Weight: 650.78 g/mol
• Exact Mass: 650.24
• IUPAC Name: N-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-1-yldibenzofuran-2-amine
• SMILES: c1ccc2cc3c(cc2c1)-c1cccc2cccc(c12)N3c1ccc(N(c2ccc3oc4ccccc4c3c2)c2cccc3ccccc23)cc1
• InChI: InChI=1S/C48H30N2O/c1-2-12-34-29-45-41(28-33(34)11-1)40-18-7-14-32-15-9-20-44(48(32)40)50(45)36-24-22-35(23-25-36)49(43-19-8-13-31-10-3-4-16-38(31)43)37-26-27-47-42(30-37)39-17-5-6-21-46(39)51-47/h1-30H
• InChIKey: CUQFNWCUOKBDLD-UHFFFAOYSA-N
• XLogP: 13.97
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.78
LogP ≤ 5	13.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-1-yldibenzofuran-2-amine?

The IUPAC name of N-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-1-yldibenzofuran-2-amine (CID 129133956) is N-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-1-yldibenzofuran-2-amine.

What is the SMILES notation for N-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-1-yldibenzofuran-2-amine?

The canonical SMILES for N-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-1-yldibenzofuran-2-amine is c1ccc2cc3c(cc2c1)-c1cccc2cccc(c12)N3c1ccc(N(c2ccc3oc4ccccc4c3c2)c2cccc3ccccc23)cc1.

What is the InChIKey of N-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-1-yldibenzofuran-2-amine?

The InChIKey is CUQFNWCUOKBDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N2O/c1-2-12-34-29-45-41(28-33(34)11-1)40-18-7-14-32-15-9-20-44(48(32)40)50(45)36-24-22-35(23-25-36)49(43-19-8-13-31-10-3-4-16-38(31)43)37-26-27-47-42(30-37)39-17-5-6-21-46(39)51-47/h1-30H.

What are the key properties of N-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-1-yldibenzofuran-2-amine?

N-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-1-yldibenzofuran-2-amine has a molecular weight of 650.78 g/mol, XLogP of 13.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-naphthalen-1-yldibenzofuran-2-amine is sourced from PubChem (CID 129133956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).