5-N-(9,9-dimethylfluoren-3-yl)-16-N-(2-fluoro-4,6-diphenylphenyl)-16-N-phenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine

C71H49FN2S — CID 121296034

IUPAC5-N-(9,9-dimethylfluoren-3-yl)-16-N-(2-fluoro-4,6-diphenylphenyl)-16-N-phenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
SMILESCC1(C)c2ccccc2-c2cc(N(c3ccc4c(c3)Sc3cccc5c3c-4cc3ccc(N(c4ccccc4)c4c(F)cc(-c6ccccc6)cc4-c4ccccc4)cc35)c3ccccc3-c3ccccc3)ccc21
InChIInChI=1S/C71H49FN2S/c1-71(2)63-31-17-15-29-56(63)61-44-52(37-39-64(61)71)73(66-32-18-16-28-55(66)47-22-9-4-10-23-47)54-36-38-57-62-40-49-34-35-53(43-59(49)58-30-19-33-67(69(58)62)75-68(57)45-54)74(51-26-13-6-14-27-51)70-60(48-24-11-5-12-25-48)41-50(42-65(70)72)46-20-7-3-8-21-46/h3-45H,1-2H3
InChIKeyPSGLQPRZXRGTHQ-UHFFFAOYSA-N
MW981.25 g/mol
LogP20.51
Rot. Bonds9

About 5-N-(9,9-dimethylfluoren-3-yl)-16-N-(2-fluoro-4,6-diphenylphenyl)-16-N-phenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine

5-N-(9,9-dimethylfluoren-3-yl)-16-N-(2-fluoro-4,6-diphenylphenyl)-16-N-phenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine (PubChem CID 121296034) has the molecular formula C71H49FN2S and a molecular weight of 981.25 g/mol. Its IUPAC name is 5-N-(9,9-dimethylfluoren-3-yl)-16-N-(2-fluoro-4,6-diphenylphenyl)-16-N-phenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine.

Molecular Properties

Compound Name5-N-(9,9-dimethylfluoren-3-yl)-16-N-(2-fluoro-4,6-diphenylphenyl)-16-N-phenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
PubChem CID121296034
Molecular FormulaC71H49FN2S
Molecular Weight981.25 g/mol
Exact Mass980.36
IUPAC Name5-N-(9,9-dimethylfluoren-3-yl)-16-N-(2-fluoro-4,6-diphenylphenyl)-16-N-phenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
SMILESCC1(C)c2ccccc2-c2cc(N(c3ccc4c(c3)Sc3cccc5c3c-4cc3ccc(N(c4ccccc4)c4c(F)cc(-c6ccccc6)cc4-c4ccccc4)cc35)c3ccccc3-c3ccccc3)ccc21
InChIInChI=1S/C71H49FN2S/c1-71(2)63-31-17-15-29-56(63)61-44-52(37-39-64(61)71)73(66-32-18-16-28-55(66)47-22-9-4-10-23-47)54-36-38-57-62-40-49-34-35-53(43-59(49)58-30-19-33-67(69(58)62)75-68(57)45-54)74(51-26-13-6-14-27-51)70-60(48-24-11-5-12-25-48)41-50(42-65(70)72)46-20-7-3-8-21-46/h3-45H,1-2H3
InChIKeyPSGLQPRZXRGTHQ-UHFFFAOYSA-N
XLogP20.51
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.25
LogP ≤ 520.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-N-(9,9-dimethylfluoren-3-yl)-16-N-(2-fluoro-4,6-diphenylphenyl)-16-N-phenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine 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 5-N-(9,9-dimethylfluoren-3-yl)-16-N-(2-fluoro-4,6-diphenylphenyl)-16-N-phenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine?
The IUPAC name of 5-N-(9,9-dimethylfluoren-3-yl)-16-N-(2-fluoro-4,6-diphenylphenyl)-16-N-phenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine (CID 121296034) is 5-N-(9,9-dimethylfluoren-3-yl)-16-N-(2-fluoro-4,6-diphenylphenyl)-16-N-phenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine.
What is the SMILES notation for 5-N-(9,9-dimethylfluoren-3-yl)-16-N-(2-fluoro-4,6-diphenylphenyl)-16-N-phenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine?
The canonical SMILES for 5-N-(9,9-dimethylfluoren-3-yl)-16-N-(2-fluoro-4,6-diphenylphenyl)-16-N-phenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine is CC1(C)c2ccccc2-c2cc(N(c3ccc4c(c3)Sc3cccc5c3c-4cc3ccc(N(c4ccccc4)c4c(F)cc(-c6ccccc6)cc4-c4ccccc4)cc35)c3ccccc3-c3ccccc3)ccc21.
What is the InChIKey of 5-N-(9,9-dimethylfluoren-3-yl)-16-N-(2-fluoro-4,6-diphenylphenyl)-16-N-phenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine?
The InChIKey is PSGLQPRZXRGTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H49FN2S/c1-71(2)63-31-17-15-29-56(63)61-44-52(37-39-64(61)71)73(66-32-18-16-28-55(66)47-22-9-4-10-23-47)54-36-38-57-62-40-49-34-35-53(43-59(49)58-30-19-33-67(69(58)62)75-68(57)45-54)74(51-26-13-6-14-27-51)70-60(48-24-11-5-12-25-48)41-50(42-65(70)72)46-20-7-3-8-21-46/h3-45H,1-2H3.
What are the key properties of 5-N-(9,9-dimethylfluoren-3-yl)-16-N-(2-fluoro-4,6-diphenylphenyl)-16-N-phenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine?
5-N-(9,9-dimethylfluoren-3-yl)-16-N-(2-fluoro-4,6-diphenylphenyl)-16-N-phenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine has a molecular weight of 981.25 g/mol, XLogP of 20.51, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(9,9-dimethylfluoren-3-yl)-16-N-(2-fluoro-4,6-diphenylphenyl)-16-N-phenyl-5-N-(2-phenylphenyl)-8-thiapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine is sourced from PubChem (CID 121296034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).