4-[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,N-diphenylaniline

C45H34N2O — CID 170656809

About 4-[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,N-diphenylaniline

4-[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,N-diphenylaniline (PubChem CID 170656809) has the molecular formula C45H34N2O and a molecular weight of 618.78 g/mol. Its IUPAC name is 4-[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,N-diphenylaniline.

Molecular Properties

• Compound Name: 4-[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,N-diphenylaniline
• PubChem CID: 170656809
• Molecular Formula: C45H34N2O
• Molecular Weight: 618.78 g/mol
• Exact Mass: 618.27
• IUPAC Name: 4-[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,N-diphenylaniline
• SMILES: CC1(C)c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)cc2N2c3ccccc3Oc3cccc1c32
• InChI: InChI=1S/C45H34N2O/c1-45(2)38-29-26-34(30-41(38)47-40-17-9-10-18-42(40)48-43-19-11-16-39(45)44(43)47)33-22-20-31(21-23-33)32-24-27-37(28-25-32)46(35-12-5-3-6-13-35)36-14-7-4-8-15-36/h3-30H,1-2H3
• InChIKey: BNKLUSYXAMREPS-UHFFFAOYSA-N
• XLogP: 12.71
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.78
LogP ≤ 5	12.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[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,N-diphenylaniline?

The IUPAC name of 4-[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,N-diphenylaniline (CID 170656809) is 4-[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,N-diphenylaniline.

What is the SMILES notation for 4-[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,N-diphenylaniline?

The canonical SMILES for 4-[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,N-diphenylaniline is CC1(C)c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)cc2N2c3ccccc3Oc3cccc1c32.

What is the InChIKey of 4-[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,N-diphenylaniline?

The InChIKey is BNKLUSYXAMREPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34N2O/c1-45(2)38-29-26-34(30-41(38)47-40-17-9-10-18-42(40)48-43-19-11-16-39(45)44(43)47)33-22-20-31(21-23-33)32-24-27-37(28-25-32)46(35-12-5-3-6-13-35)36-14-7-4-8-15-36/h3-30H,1-2H3.

What are the key properties of 4-[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,N-diphenylaniline?

4-[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,N-diphenylaniline has a molecular weight of 618.78 g/mol, XLogP of 12.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[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,N-diphenylaniline is sourced from PubChem (CID 170656809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).