5,7-ditert-butyl-14,14-dimethyl-N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(4-phenylphenyl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-19-amine

C66H57NS — CID 176822076

IUPAC5,7-ditert-butyl-14,14-dimethyl-N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(4-phenylphenyl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-19-amine
SMILESCC(C)(C)c1cc(C(C)(C)C)c2sc3ccc4c(c3c2c1)-c1c(N(c2ccc(-c3ccccc3)cc2)c2cccc(C3(c5ccccc5)c5ccccc5-c5ccccc53)c2)cccc1C4(C)C
InChIInChI=1S/C66H57NS/c1-63(2,3)46-40-51-59-58(68-62(51)56(41-46)64(4,5)6)38-37-55-61(59)60-54(65(55,7)8)31-20-32-57(60)67(47-35-33-43(34-36-47)42-21-11-9-12-22-42)48-26-19-25-45(39-48)66(44-23-13-10-14-24-44)52-29-17-15-27-49(52)50-28-16-18-30-53(50)66/h9-41H,1-8H3
InChIKeySABDKYAPVKGKTP-UHFFFAOYSA-N
MW896.26 g/mol
LogP18.46
Rot. Bonds6

About 5,7-ditert-butyl-14,14-dimethyl-N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(4-phenylphenyl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-19-amine

5,7-ditert-butyl-14,14-dimethyl-N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(4-phenylphenyl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-19-amine (PubChem CID 176822076) has the molecular formula C66H57NS and a molecular weight of 896.26 g/mol. Its IUPAC name is 5,7-ditert-butyl-14,14-dimethyl-N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(4-phenylphenyl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-19-amine.

Molecular Properties

Compound Name5,7-ditert-butyl-14,14-dimethyl-N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(4-phenylphenyl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-19-amine
PubChem CID176822076
Molecular FormulaC66H57NS
Molecular Weight896.26 g/mol
Exact Mass895.42
IUPAC Name5,7-ditert-butyl-14,14-dimethyl-N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(4-phenylphenyl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-19-amine
SMILESCC(C)(C)c1cc(C(C)(C)C)c2sc3ccc4c(c3c2c1)-c1c(N(c2ccc(-c3ccccc3)cc2)c2cccc(C3(c5ccccc5)c5ccccc5-c5ccccc53)c2)cccc1C4(C)C
InChIInChI=1S/C66H57NS/c1-63(2,3)46-40-51-59-58(68-62(51)56(41-46)64(4,5)6)38-37-55-61(59)60-54(65(55,7)8)31-20-32-57(60)67(47-35-33-43(34-36-47)42-21-11-9-12-22-42)48-26-19-25-45(39-48)66(44-23-13-10-14-24-44)52-29-17-15-27-49(52)50-28-16-18-30-53(50)66/h9-41H,1-8H3
InChIKeySABDKYAPVKGKTP-UHFFFAOYSA-N
XLogP18.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.26
LogP ≤ 518.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5,7-ditert-butyl-14,14-dimethyl-N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(4-phenylphenyl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-19-amine with MolForge

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Related Compounds

N-(2,4-ditert-butyl-12,12-dimethylfluoreno[2,1-b][1]benzothiol-8-yl)-N-(4-phenylphenyl)dibenzofuran-1-amine
CID 176821750
N-(9,9-dimethylfluoren-4-yl)-8-(9-phenylfluoren-9-yl)-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 163480005
1-N-dibenzothiophen-4-yl-3-N-(9,9-dimethylfluoren-4-yl)-1-N-phenyl-3-N-[3-(9-phenylfluoren-9-yl)phenyl]benzene-1,3-diamine
CID 155096793
3-N-dibenzothiophen-2-yl-3-N-(9,9-dimethylfluoren-3-yl)-1-N-[3-(9-phenylfluoren-9-yl)phenyl]-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 155096827
N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 176605585
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenylphenyl)-3-(14-phenyl-14-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaenyl)aniline
CID 121391749
N-phenyl-8-(9-phenylfluoren-9-yl)-N-(4-phenylphenyl)dibenzothiophen-4-amine
CID 163549331
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-phenyl-3-(9-phenylfluoren-9-yl)aniline;9,9-dimethyl-N-phenyl-N-[3-(9-phenylfluoren-9-yl)phenyl]fluoren-4-amine;N-phenyl-N-[4-(9-phenylfluoren-9-yl)phenyl]dibenzothiophen-1-amine
CID 162180065
N-(9,9-dimethylfluoren-3-yl)-N-(9,9-diphenylfluoren-3-yl)-9,9-dimethylfluoren-3-amine;N-(9,9-dimethylfluoren-4-yl)-N-(9,9-diphenylfluoren-3-yl)-9,9-dimethylfluoren-3-amine;N-(9,9-diphenylfluoren-3-yl)-9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]fluoren-3-amine;N-(9,9-diphenylfluoren-3-yl)-N-(9,9-diphenylfluoren-4-yl)-9,9-dimethylfluoren-3-amine
CID 158283164
N-phenyl-2-[2-[8-(9-phenylfluoren-9-yl)dibenzothiophen-4-yl]phenyl]-N-(4-phenylphenyl)aniline
CID 163581266
N-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-8-amine
CID 171730539
6,8-ditert-butyl-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-[3-(9-phenylfluoren-9-yl)phenyl]fluoren-1-amine
CID 176605499

Frequently Asked Questions

What is the IUPAC name of 5,7-ditert-butyl-14,14-dimethyl-N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(4-phenylphenyl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-19-amine?
The IUPAC name of 5,7-ditert-butyl-14,14-dimethyl-N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(4-phenylphenyl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-19-amine (CID 176822076) is 5,7-ditert-butyl-14,14-dimethyl-N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(4-phenylphenyl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-19-amine.
What is the SMILES notation for 5,7-ditert-butyl-14,14-dimethyl-N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(4-phenylphenyl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-19-amine?
The canonical SMILES for 5,7-ditert-butyl-14,14-dimethyl-N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(4-phenylphenyl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-19-amine is CC(C)(C)c1cc(C(C)(C)C)c2sc3ccc4c(c3c2c1)-c1c(N(c2ccc(-c3ccccc3)cc2)c2cccc(C3(c5ccccc5)c5ccccc5-c5ccccc53)c2)cccc1C4(C)C.
What is the InChIKey of 5,7-ditert-butyl-14,14-dimethyl-N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(4-phenylphenyl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-19-amine?
The InChIKey is SABDKYAPVKGKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H57NS/c1-63(2,3)46-40-51-59-58(68-62(51)56(41-46)64(4,5)6)38-37-55-61(59)60-54(65(55,7)8)31-20-32-57(60)67(47-35-33-43(34-36-47)42-21-11-9-12-22-42)48-26-19-25-45(39-48)66(44-23-13-10-14-24-44)52-29-17-15-27-49(52)50-28-16-18-30-53(50)66/h9-41H,1-8H3.
What are the key properties of 5,7-ditert-butyl-14,14-dimethyl-N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(4-phenylphenyl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-19-amine?
5,7-ditert-butyl-14,14-dimethyl-N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(4-phenylphenyl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-19-amine has a molecular weight of 896.26 g/mol, XLogP of 18.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-ditert-butyl-14,14-dimethyl-N-[3-(9-phenylfluoren-9-yl)phenyl]-N-(4-phenylphenyl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-19-amine is sourced from PubChem (CID 176822076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).