17,19-bis(9,9-dimethylfluoren-4-yl)-5,10-bis[2-(trifluoromethyl)phenoxy]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene

C62H40F6N2O2S — CID 155467331

IUPAC17,19-bis(9,9-dimethylfluoren-4-yl)-5,10-bis[2-(trifluoromethyl)phenoxy]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
SMILESCC1(C)c2ccccc2-c2c(-c3sc(-c4cccc5c4-c4ccccc4C5(C)C)c4nc5c6ccc(Oc7ccccc7C(F)(F)F)cc6c6cc(Oc7ccccc7C(F)(F)F)ccc6c5nc34)cccc21
InChIInChI=1S/C62H40F6N2O2S/c1-59(2)43-19-7-5-15-37(43)51-39(17-13-23-47(51)59)57-55-56(58(73-57)40-18-14-24-48-52(40)38-16-6-8-20-44(38)60(48,3)4)70-54-36-30-28-34(72-50-26-12-10-22-46(50)62(66,67)68)32-42(36)41-31-33(27-29-35(41)53(54)69-55)71-49-25-11-9-21-45(49)61(63,64)65/h5-32H,1-4H3
InChIKeyNOCFIGRXSCJHOW-UHFFFAOYSA-N
MW991.07 g/mol
LogP18.72
Rot. Bonds6

About 17,19-bis(9,9-dimethylfluoren-4-yl)-5,10-bis[2-(trifluoromethyl)phenoxy]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene

17,19-bis(9,9-dimethylfluoren-4-yl)-5,10-bis[2-(trifluoromethyl)phenoxy]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene (PubChem CID 155467331) has the molecular formula C62H40F6N2O2S and a molecular weight of 991.07 g/mol. Its IUPAC name is 17,19-bis(9,9-dimethylfluoren-4-yl)-5,10-bis[2-(trifluoromethyl)phenoxy]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene.

Molecular Properties

Compound Name17,19-bis(9,9-dimethylfluoren-4-yl)-5,10-bis[2-(trifluoromethyl)phenoxy]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
PubChem CID155467331
Molecular FormulaC62H40F6N2O2S
Molecular Weight991.07 g/mol
Exact Mass990.27
IUPAC Name17,19-bis(9,9-dimethylfluoren-4-yl)-5,10-bis[2-(trifluoromethyl)phenoxy]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
SMILESCC1(C)c2ccccc2-c2c(-c3sc(-c4cccc5c4-c4ccccc4C5(C)C)c4nc5c6ccc(Oc7ccccc7C(F)(F)F)cc6c6cc(Oc7ccccc7C(F)(F)F)ccc6c5nc34)cccc21
InChIInChI=1S/C62H40F6N2O2S/c1-59(2)43-19-7-5-15-37(43)51-39(17-13-23-47(51)59)57-55-56(58(73-57)40-18-14-24-48-52(40)38-16-6-8-20-44(38)60(48,3)4)70-54-36-30-28-34(72-50-26-12-10-22-46(50)62(66,67)68)32-42(36)41-31-33(27-29-35(41)53(54)69-55)71-49-25-11-9-21-45(49)61(63,64)65/h5-32H,1-4H3
InChIKeyNOCFIGRXSCJHOW-UHFFFAOYSA-N
XLogP18.72
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.07
LogP ≤ 518.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 17,19-bis(9,9-dimethylfluoren-4-yl)-5,10-bis[2-(trifluoromethyl)phenoxy]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 17,19-bis(9,9-dimethylfluoren-4-yl)-5,10-bis[2-(trifluoromethyl)phenoxy]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?
The IUPAC name of 17,19-bis(9,9-dimethylfluoren-4-yl)-5,10-bis[2-(trifluoromethyl)phenoxy]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene (CID 155467331) is 17,19-bis(9,9-dimethylfluoren-4-yl)-5,10-bis[2-(trifluoromethyl)phenoxy]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene.
What is the SMILES notation for 17,19-bis(9,9-dimethylfluoren-4-yl)-5,10-bis[2-(trifluoromethyl)phenoxy]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?
The canonical SMILES for 17,19-bis(9,9-dimethylfluoren-4-yl)-5,10-bis[2-(trifluoromethyl)phenoxy]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene is CC1(C)c2ccccc2-c2c(-c3sc(-c4cccc5c4-c4ccccc4C5(C)C)c4nc5c6ccc(Oc7ccccc7C(F)(F)F)cc6c6cc(Oc7ccccc7C(F)(F)F)ccc6c5nc34)cccc21.
What is the InChIKey of 17,19-bis(9,9-dimethylfluoren-4-yl)-5,10-bis[2-(trifluoromethyl)phenoxy]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?
The InChIKey is NOCFIGRXSCJHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40F6N2O2S/c1-59(2)43-19-7-5-15-37(43)51-39(17-13-23-47(51)59)57-55-56(58(73-57)40-18-14-24-48-52(40)38-16-6-8-20-44(38)60(48,3)4)70-54-36-30-28-34(72-50-26-12-10-22-46(50)62(66,67)68)32-42(36)41-31-33(27-29-35(41)53(54)69-55)71-49-25-11-9-21-45(49)61(63,64)65/h5-32H,1-4H3.
What are the key properties of 17,19-bis(9,9-dimethylfluoren-4-yl)-5,10-bis[2-(trifluoromethyl)phenoxy]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?
17,19-bis(9,9-dimethylfluoren-4-yl)-5,10-bis[2-(trifluoromethyl)phenoxy]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene has a molecular weight of 991.07 g/mol, XLogP of 18.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17,19-bis(9,9-dimethylfluoren-4-yl)-5,10-bis[2-(trifluoromethyl)phenoxy]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene is sourced from PubChem (CID 155467331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).