14,14-dimethyl-N,N,4-triphenyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-12-amine

C39H30N2O — CID 170656245

About 14,14-dimethyl-N,N,4-triphenyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-12-amine

14,14-dimethyl-N,N,4-triphenyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-12-amine (PubChem CID 170656245) has the molecular formula C39H30N2O and a molecular weight of 542.68 g/mol. Its IUPAC name is 14,14-dimethyl-N,N,4-triphenyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-12-amine.

Molecular Properties

• Compound Name: 14,14-dimethyl-N,N,4-triphenyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-12-amine
• PubChem CID: 170656245
• Molecular Formula: C39H30N2O
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.24
• IUPAC Name: 14,14-dimethyl-N,N,4-triphenyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-12-amine
• SMILES: CC1(C)c2ccccc2N2c3cc(-c4ccccc4)ccc3Oc3ccc(N(c4ccccc4)c4ccccc4)c1c32
• InChI: InChI=1S/C39H30N2O/c1-39(2)31-20-12-13-21-32(31)41-34-26-28(27-14-6-3-7-15-27)22-24-35(34)42-36-25-23-33(37(39)38(36)41)40(29-16-8-4-9-17-29)30-18-10-5-11-19-30/h3-26H,1-2H3
• InChIKey: SVYYMWCXQJYMBD-UHFFFAOYSA-N
• XLogP: 11.04
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 14,14-dimethyl-N,N,4-triphenyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-12-amine?

The IUPAC name of 14,14-dimethyl-N,N,4-triphenyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-12-amine (CID 170656245) is 14,14-dimethyl-N,N,4-triphenyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-12-amine.

What is the SMILES notation for 14,14-dimethyl-N,N,4-triphenyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-12-amine?

The canonical SMILES for 14,14-dimethyl-N,N,4-triphenyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-12-amine is CC1(C)c2ccccc2N2c3cc(-c4ccccc4)ccc3Oc3ccc(N(c4ccccc4)c4ccccc4)c1c32.

What is the InChIKey of 14,14-dimethyl-N,N,4-triphenyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-12-amine?

The InChIKey is SVYYMWCXQJYMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30N2O/c1-39(2)31-20-12-13-21-32(31)41-34-26-28(27-14-6-3-7-15-27)22-24-35(34)42-36-25-23-33(37(39)38(36)41)40(29-16-8-4-9-17-29)30-18-10-5-11-19-30/h3-26H,1-2H3.

What are the key properties of 14,14-dimethyl-N,N,4-triphenyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-12-amine?

14,14-dimethyl-N,N,4-triphenyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-12-amine has a molecular weight of 542.68 g/mol, XLogP of 11.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14,14-dimethyl-N,N,4-triphenyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaen-12-amine is sourced from PubChem (CID 170656245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).