N-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine

C52H40N2O — CID 170657017

About N-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine

N-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine (PubChem CID 170657017) has the molecular formula C52H40N2O and a molecular weight of 708.91 g/mol. Its IUPAC name is N-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine.

Molecular Properties

• Compound Name: N-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine
• PubChem CID: 170657017
• Molecular Formula: C52H40N2O
• Molecular Weight: 708.91 g/mol
• Exact Mass: 708.31
• IUPAC Name: N-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3cccc(-c4cc5c6c(c4)C(C)(C)c4ccccc4N6c4ccccc4O5)c3)c3cccc4ccccc34)cc21
• InChI: InChI=1S/C52H40N2O/c1-51(2)41-21-8-7-20-39(41)40-28-27-37(32-43(40)51)53(45-25-14-16-33-15-5-6-19-38(33)45)36-18-13-17-34(29-36)35-30-44-50-49(31-35)55-48-26-12-11-24-47(48)54(50)46-23-10-9-22-42(46)52(44,3)4/h5-32H,1-4H3
• InChIKey: VWTXJOAOVLVCII-UHFFFAOYSA-N
• XLogP: 14.50
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.91
LogP ≤ 5	14.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine?

The IUPAC name of N-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine (CID 170657017) is N-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine.

What is the SMILES notation for N-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine?

The canonical SMILES for N-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine is CC1(C)c2ccccc2-c2ccc(N(c3cccc(-c4cc5c6c(c4)C(C)(C)c4ccccc4N6c4ccccc4O5)c3)c3cccc4ccccc34)cc21.

What is the InChIKey of N-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine?

The InChIKey is VWTXJOAOVLVCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40N2O/c1-51(2)41-21-8-7-20-39(41)40-28-27-37(32-43(40)51)53(45-25-14-16-33-15-5-6-19-38(33)45)36-18-13-17-34(29-36)35-30-44-50-49(31-35)55-48-26-12-11-24-47(48)54(50)46-23-10-9-22-42(46)52(44,3)4/h5-32H,1-4H3.

What are the key properties of N-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine?

N-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine has a molecular weight of 708.91 g/mol, XLogP of 14.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(14,14-dimethyl-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine is sourced from PubChem (CID 170657017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).