10-(2,3,4,5,6-pentafluorophenyl)-20,20-diphenyl-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene

C36H19F5N2 — CID 89211845

IUPAC10-(2,3,4,5,6-pentafluorophenyl)-20,20-diphenyl-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene
SMILESFc1c(F)c(F)c(-n2c3cc4c(cc3c3ncccc32)C(c2ccccc2)(c2ccccc2)c2ccccc2-4)c(F)c1F
InChIInChI=1S/C36H19F5N2/c37-29-30(38)32(40)35(33(41)31(29)39)43-27-16-9-17-42-34(27)24-18-26-23(19-28(24)43)22-14-7-8-15-25(22)36(26,20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-19H
InChIKeyNXTBJWFMXGOPOB-UHFFFAOYSA-N
MW574.55 g/mol
LogP9.24
Rot. Bonds3

About 10-(2,3,4,5,6-pentafluorophenyl)-20,20-diphenyl-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene

10-(2,3,4,5,6-pentafluorophenyl)-20,20-diphenyl-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene (PubChem CID 89211845) has the molecular formula C36H19F5N2 and a molecular weight of 574.55 g/mol. Its IUPAC name is 10-(2,3,4,5,6-pentafluorophenyl)-20,20-diphenyl-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene.

Molecular Properties

Compound Name10-(2,3,4,5,6-pentafluorophenyl)-20,20-diphenyl-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene
PubChem CID89211845
Molecular FormulaC36H19F5N2
Molecular Weight574.55 g/mol
Exact Mass574.15
IUPAC Name10-(2,3,4,5,6-pentafluorophenyl)-20,20-diphenyl-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene
SMILESFc1c(F)c(F)c(-n2c3cc4c(cc3c3ncccc32)C(c2ccccc2)(c2ccccc2)c2ccccc2-4)c(F)c1F
InChIInChI=1S/C36H19F5N2/c37-29-30(38)32(40)35(33(41)31(29)39)43-27-16-9-17-42-34(27)24-18-26-23(19-28(24)43)22-14-7-8-15-25(22)36(26,20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-19H
InChIKeyNXTBJWFMXGOPOB-UHFFFAOYSA-N
XLogP9.24
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.55
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 10-(2,3,4,5,6-pentafluorophenyl)-20,20-diphenyl-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(2,3,4,5,6-pentafluorophenyl)-20,20-diphenyl-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene?
The IUPAC name of 10-(2,3,4,5,6-pentafluorophenyl)-20,20-diphenyl-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene (CID 89211845) is 10-(2,3,4,5,6-pentafluorophenyl)-20,20-diphenyl-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene.
What is the SMILES notation for 10-(2,3,4,5,6-pentafluorophenyl)-20,20-diphenyl-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene?
The canonical SMILES for 10-(2,3,4,5,6-pentafluorophenyl)-20,20-diphenyl-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene is Fc1c(F)c(F)c(-n2c3cc4c(cc3c3ncccc32)C(c2ccccc2)(c2ccccc2)c2ccccc2-4)c(F)c1F.
What is the InChIKey of 10-(2,3,4,5,6-pentafluorophenyl)-20,20-diphenyl-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene?
The InChIKey is NXTBJWFMXGOPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H19F5N2/c37-29-30(38)32(40)35(33(41)31(29)39)43-27-16-9-17-42-34(27)24-18-26-23(19-28(24)43)22-14-7-8-15-25(22)36(26,20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-19H.
What are the key properties of 10-(2,3,4,5,6-pentafluorophenyl)-20,20-diphenyl-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene?
10-(2,3,4,5,6-pentafluorophenyl)-20,20-diphenyl-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene has a molecular weight of 574.55 g/mol, XLogP of 9.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,3,4,5,6-pentafluorophenyl)-20,20-diphenyl-5,10-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene is sourced from PubChem (CID 89211845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).