12-naphthalen-1-yl-7-(trifluoromethyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene

C31H18F3N — CID 172794735

IUPAC12-naphthalen-1-yl-7-(trifluoromethyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene
SMILESFC(F)(F)c1ccc2c(c1)[nH]c1c(-c3cccc4ccccc34)c3ccc4ccccc4c3cc12
InChIInChI=1S/C31H18F3N/c32-31(33,34)20-13-15-23-27-17-26-22-10-4-2-7-19(22)12-14-25(26)29(30(27)35-28(23)16-20)24-11-5-8-18-6-1-3-9-21(18)24/h1-17,35H
InChIKeyQAWGGAPQXDPXBM-UHFFFAOYSA-N
MW461.49 g/mol
LogP9.47
Rot. Bonds1

About 12-naphthalen-1-yl-7-(trifluoromethyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene

12-naphthalen-1-yl-7-(trifluoromethyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene (PubChem CID 172794735) has the molecular formula C31H18F3N and a molecular weight of 461.49 g/mol. Its IUPAC name is 12-naphthalen-1-yl-7-(trifluoromethyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene.

Molecular Properties

Compound Name12-naphthalen-1-yl-7-(trifluoromethyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene
PubChem CID172794735
Molecular FormulaC31H18F3N
Molecular Weight461.49 g/mol
Exact Mass461.14
IUPAC Name12-naphthalen-1-yl-7-(trifluoromethyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene
SMILESFC(F)(F)c1ccc2c(c1)[nH]c1c(-c3cccc4ccccc34)c3ccc4ccccc4c3cc12
InChIInChI=1S/C31H18F3N/c32-31(33,34)20-13-15-23-27-17-26-22-10-4-2-7-19(22)12-14-25(26)29(30(27)35-28(23)16-20)24-11-5-8-18-6-1-3-9-21(18)24/h1-17,35H
InChIKeyQAWGGAPQXDPXBM-UHFFFAOYSA-N
XLogP9.47
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.49
LogP ≤ 59.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 68927273
9-[6-[3,6-bis(trifluoromethyl)carbazol-9-yl]-9,10-dinaphthalen-1-ylanthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole;9-[6-[3,6-bis(trifluoromethyl)carbazol-9-yl]-9,10-di(phenanthren-9-yl)anthracen-2-yl]-3,6-bis(trifluoromethyl)carbazole
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15,26-dinaphthalen-1-ylhexacyclo[12.12.0.03,12.04,9.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene
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Frequently Asked Questions

What is the IUPAC name of 12-naphthalen-1-yl-7-(trifluoromethyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene?
The IUPAC name of 12-naphthalen-1-yl-7-(trifluoromethyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene (CID 172794735) is 12-naphthalen-1-yl-7-(trifluoromethyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene.
What is the SMILES notation for 12-naphthalen-1-yl-7-(trifluoromethyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene?
The canonical SMILES for 12-naphthalen-1-yl-7-(trifluoromethyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene is FC(F)(F)c1ccc2c(c1)[nH]c1c(-c3cccc4ccccc34)c3ccc4ccccc4c3cc12.
What is the InChIKey of 12-naphthalen-1-yl-7-(trifluoromethyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene?
The InChIKey is QAWGGAPQXDPXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18F3N/c32-31(33,34)20-13-15-23-27-17-26-22-10-4-2-7-19(22)12-14-25(26)29(30(27)35-28(23)16-20)24-11-5-8-18-6-1-3-9-21(18)24/h1-17,35H.
What are the key properties of 12-naphthalen-1-yl-7-(trifluoromethyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene?
12-naphthalen-1-yl-7-(trifluoromethyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene has a molecular weight of 461.49 g/mol, XLogP of 9.47, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12-naphthalen-1-yl-7-(trifluoromethyl)-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene is sourced from PubChem (CID 172794735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).