N-[4-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine

C51H36N2O2 — CID 170656832

About N-[4-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine

N-[4-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine (PubChem CID 170656832) has the molecular formula C51H36N2O2 and a molecular weight of 708.86 g/mol. Its IUPAC name is N-[4-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine.

Molecular Properties

• Compound Name: N-[4-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine
• PubChem CID: 170656832
• Molecular Formula: C51H36N2O2
• Molecular Weight: 708.86 g/mol
• Exact Mass: 708.28
• IUPAC Name: N-[4-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine
• SMILES: CC1(C)c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4cccc5c4oc4ccccc45)cc3)cc2N2c3ccccc3Oc3cccc1c32
• InChI: InChI=1S/C51H36N2O2/c1-51(2)41-31-26-36(32-45(41)53-43-17-7-9-20-47(43)54-48-21-11-16-42(51)49(48)53)35-24-29-38(30-25-35)52(37-27-22-34(23-28-37)33-12-4-3-5-13-33)44-18-10-15-40-39-14-6-8-19-46(39)55-50(40)44/h3-32H,1-2H3
• InChIKey: OOJZYHVZQFILOG-UHFFFAOYSA-N
• XLogP: 14.60
• TPSA: 28.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.86
LogP ≤ 5	14.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine?

The IUPAC name of N-[4-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine (CID 170656832) is N-[4-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine.

What is the SMILES notation for N-[4-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine?

The canonical SMILES for N-[4-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine is CC1(C)c2ccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4cccc5c4oc4ccccc45)cc3)cc2N2c3ccccc3Oc3cccc1c32.

What is the InChIKey of N-[4-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine?

The InChIKey is OOJZYHVZQFILOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36N2O2/c1-51(2)41-31-26-36(32-45(41)53-43-17-7-9-20-47(43)54-48-21-11-16-42(51)49(48)53)35-24-29-38(30-25-35)52(37-27-22-34(23-28-37)33-12-4-3-5-13-33)44-18-10-15-40-39-14-6-8-19-46(39)55-50(40)44/h3-32H,1-2H3.

What are the key properties of N-[4-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine?

N-[4-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine has a molecular weight of 708.86 g/mol, XLogP of 14.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-18-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine is sourced from PubChem (CID 170656832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).