N-(9,9-dimethylfluoren-2-yl)-2',7'-difluoro-N-(4-phenylphenyl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,9'-fluorene]-17-amine

C58H37F2NS — CID 122504114

IUPACN-(9,9-dimethylfluoren-2-yl)-2',7'-difluoro-N-(4-phenylphenyl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,9'-fluorene]-17-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C3(c5cc(F)ccc5-c5ccc(F)cc53)c3ccc5sc6ccccc6c5c3-4)cc21
InChIInChI=1S/C58H37F2NS/c1-57(2)47-14-8-6-12-41(47)42-26-22-39(32-49(42)57)61(38-20-16-35(17-21-38)34-10-4-3-5-11-34)40-23-27-45-52(33-40)58(48-28-29-54-56(55(45)48)46-13-7-9-15-53(46)62-54)50-30-36(59)18-24-43(50)44-25-19-37(60)31-51(44)58/h3-33H,1-2H3
InChIKeyNBVBKLYWLGWESJ-UHFFFAOYSA-N
MW818.00 g/mol
LogP16.12
Rot. Bonds4

About N-(9,9-dimethylfluoren-2-yl)-2',7'-difluoro-N-(4-phenylphenyl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,9'-fluorene]-17-amine

N-(9,9-dimethylfluoren-2-yl)-2',7'-difluoro-N-(4-phenylphenyl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,9'-fluorene]-17-amine (PubChem CID 122504114) has the molecular formula C58H37F2NS and a molecular weight of 818.00 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-2',7'-difluoro-N-(4-phenylphenyl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,9'-fluorene]-17-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-2-yl)-2',7'-difluoro-N-(4-phenylphenyl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,9'-fluorene]-17-amine
PubChem CID122504114
Molecular FormulaC58H37F2NS
Molecular Weight818.00 g/mol
Exact Mass817.26
IUPAC NameN-(9,9-dimethylfluoren-2-yl)-2',7'-difluoro-N-(4-phenylphenyl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,9'-fluorene]-17-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C3(c5cc(F)ccc5-c5ccc(F)cc53)c3ccc5sc6ccccc6c5c3-4)cc21
InChIInChI=1S/C58H37F2NS/c1-57(2)47-14-8-6-12-41(47)42-26-22-39(32-49(42)57)61(38-20-16-35(17-21-38)34-10-4-3-5-11-34)40-23-27-45-52(33-40)58(48-28-29-54-56(55(45)48)46-13-7-9-15-53(46)62-54)50-30-36(59)18-24-43(50)44-25-19-37(60)31-51(44)58/h3-33H,1-2H3
InChIKeyNBVBKLYWLGWESJ-UHFFFAOYSA-N
XLogP16.12
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.00
LogP ≤ 516.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-(9,9-dimethylfluoren-2-yl)-2',7'-difluoro-N-(4-phenylphenyl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,9'-fluorene]-17-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-2-yl)-2',7'-difluoro-N-(4-phenylphenyl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,9'-fluorene]-17-amine?
The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-2',7'-difluoro-N-(4-phenylphenyl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,9'-fluorene]-17-amine (CID 122504114) is N-(9,9-dimethylfluoren-2-yl)-2',7'-difluoro-N-(4-phenylphenyl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,9'-fluorene]-17-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-2',7'-difluoro-N-(4-phenylphenyl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,9'-fluorene]-17-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-2',7'-difluoro-N-(4-phenylphenyl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,9'-fluorene]-17-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c(c3)C3(c5cc(F)ccc5-c5ccc(F)cc53)c3ccc5sc6ccccc6c5c3-4)cc21.
What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-2',7'-difluoro-N-(4-phenylphenyl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,9'-fluorene]-17-amine?
The InChIKey is NBVBKLYWLGWESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37F2NS/c1-57(2)47-14-8-6-12-41(47)42-26-22-39(32-49(42)57)61(38-20-16-35(17-21-38)34-10-4-3-5-11-34)40-23-27-45-52(33-40)58(48-28-29-54-56(55(45)48)46-13-7-9-15-53(46)62-54)50-30-36(59)18-24-43(50)44-25-19-37(60)31-51(44)58/h3-33H,1-2H3.
What are the key properties of N-(9,9-dimethylfluoren-2-yl)-2',7'-difluoro-N-(4-phenylphenyl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,9'-fluorene]-17-amine?
N-(9,9-dimethylfluoren-2-yl)-2',7'-difluoro-N-(4-phenylphenyl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,9'-fluorene]-17-amine has a molecular weight of 818.00 g/mol, XLogP of 16.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethylfluoren-2-yl)-2',7'-difluoro-N-(4-phenylphenyl)spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene-14,9'-fluorene]-17-amine is sourced from PubChem (CID 122504114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).