9,9-dimethyl-N-(3-phenylphenyl)-N-[4-(20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2(7),3,5,8(22),9,11,13(21),14,16,18-decaen-5-yl)phenyl]fluoren-1-amine

C53H36N2S — CID 163298384

IUPAC9,9-dimethyl-N-(3-phenylphenyl)-N-[4-(20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2(7),3,5,8(22),9,11,13(21),14,16,18-decaen-5-yl)phenyl]fluoren-1-amine
SMILESCC1(C)c2ccccc2-c2cccc(N(c3ccc(-c4ccc5c(c4)c4cccc6c7c8ccccc8sc7n5c46)cc3)c3cccc(-c4ccccc4)c3)c21
InChIInChI=1S/C53H36N2S/c1-53(2)45-22-8-6-17-39(45)40-19-12-23-47(50(40)53)54(38-16-10-15-35(31-38)33-13-4-3-5-14-33)37-28-25-34(26-29-37)36-27-30-46-44(32-36)41-20-11-21-43-49-42-18-7-9-24-48(42)56-52(49)55(46)51(41)43/h3-32H,1-2H3
InChIKeyMKZYKTFFMMLGRV-UHFFFAOYSA-N
MW732.95 g/mol
LogP15.16
Rot. Bonds5

About 9,9-dimethyl-N-(3-phenylphenyl)-N-[4-(20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2(7),3,5,8(22),9,11,13(21),14,16,18-decaen-5-yl)phenyl]fluoren-1-amine

9,9-dimethyl-N-(3-phenylphenyl)-N-[4-(20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2(7),3,5,8(22),9,11,13(21),14,16,18-decaen-5-yl)phenyl]fluoren-1-amine (PubChem CID 163298384) has the molecular formula C53H36N2S and a molecular weight of 732.95 g/mol. Its IUPAC name is 9,9-dimethyl-N-(3-phenylphenyl)-N-[4-(20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2(7),3,5,8(22),9,11,13(21),14,16,18-decaen-5-yl)phenyl]fluoren-1-amine.

Molecular Properties

Compound Name9,9-dimethyl-N-(3-phenylphenyl)-N-[4-(20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2(7),3,5,8(22),9,11,13(21),14,16,18-decaen-5-yl)phenyl]fluoren-1-amine
PubChem CID163298384
Molecular FormulaC53H36N2S
Molecular Weight732.95 g/mol
Exact Mass732.26
IUPAC Name9,9-dimethyl-N-(3-phenylphenyl)-N-[4-(20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2(7),3,5,8(22),9,11,13(21),14,16,18-decaen-5-yl)phenyl]fluoren-1-amine
SMILESCC1(C)c2ccccc2-c2cccc(N(c3ccc(-c4ccc5c(c4)c4cccc6c7c8ccccc8sc7n5c46)cc3)c3cccc(-c4ccccc4)c3)c21
InChIInChI=1S/C53H36N2S/c1-53(2)45-22-8-6-17-39(45)40-19-12-23-47(50(40)53)54(38-16-10-15-35(31-38)33-13-4-3-5-14-33)37-28-25-34(26-29-37)36-27-30-46-44(32-36)41-20-11-21-43-49-42-18-7-9-24-48(42)56-52(49)55(46)51(41)43/h3-32H,1-2H3
InChIKeyMKZYKTFFMMLGRV-UHFFFAOYSA-N
XLogP15.16
TPSA7.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.95
LogP ≤ 515.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9,9-dimethyl-N-(3-phenylphenyl)-N-[4-(20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2(7),3,5,8(22),9,11,13(21),14,16,18-decaen-5-yl)phenyl]fluoren-1-amine with MolForge

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Related Compounds

N-(3-dibenzothiophen-1-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-1-amine
CID 139568348
N-(9,9-dimethylfluoren-1-yl)-8-phenanthridin-6-yl-N-(3-phenylphenyl)dibenzothiophen-2-amine
CID 140917352
9,9-dimethyl-N-[3-(6-phenyl-[1]benzothiolo[2,3-b]indol-8-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 90267789
N-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N-(4-phenylphenyl)fluoren-1-amine
CID 118193740
N-(9,9-dimethylfluoren-3-yl)-N-(4-phenylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-6-amine
CID 145354326
9,9-dimethyl-N-[4-(9-phenylcarbazol-4-yl)phenyl]-N-[4-(8-phenyldibenzothiophen-2-yl)phenyl]fluoren-1-amine
CID 121358602
N-dibenzothiophen-4-yl-12,12-dimethyl-11-phenyl-N-(4-phenylphenyl)indeno[2,1-a]carbazol-8-amine
CID 137385981
N-(2-dibenzothiophen-1-ylphenyl)-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 176583255
N-(2-dibenzothiophen-1-ylphenyl)-9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 176583414
N-(9,9-dimethylfluoren-1-yl)-N-[3-(9,9-dimethylfluoren-4-yl)-2-(4-phenylphenyl)phenyl]dibenzothiophen-2-amine
CID 170665703
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-3-phenylaniline
CID 168839480
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N-phenyl-4-(5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12(17),13,15-octaen-14-yl)aniline
CID 163298303

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-N-(3-phenylphenyl)-N-[4-(20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2(7),3,5,8(22),9,11,13(21),14,16,18-decaen-5-yl)phenyl]fluoren-1-amine?
The IUPAC name of 9,9-dimethyl-N-(3-phenylphenyl)-N-[4-(20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2(7),3,5,8(22),9,11,13(21),14,16,18-decaen-5-yl)phenyl]fluoren-1-amine (CID 163298384) is 9,9-dimethyl-N-(3-phenylphenyl)-N-[4-(20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2(7),3,5,8(22),9,11,13(21),14,16,18-decaen-5-yl)phenyl]fluoren-1-amine.
What is the SMILES notation for 9,9-dimethyl-N-(3-phenylphenyl)-N-[4-(20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2(7),3,5,8(22),9,11,13(21),14,16,18-decaen-5-yl)phenyl]fluoren-1-amine?
The canonical SMILES for 9,9-dimethyl-N-(3-phenylphenyl)-N-[4-(20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2(7),3,5,8(22),9,11,13(21),14,16,18-decaen-5-yl)phenyl]fluoren-1-amine is CC1(C)c2ccccc2-c2cccc(N(c3ccc(-c4ccc5c(c4)c4cccc6c7c8ccccc8sc7n5c46)cc3)c3cccc(-c4ccccc4)c3)c21.
What is the InChIKey of 9,9-dimethyl-N-(3-phenylphenyl)-N-[4-(20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2(7),3,5,8(22),9,11,13(21),14,16,18-decaen-5-yl)phenyl]fluoren-1-amine?
The InChIKey is MKZYKTFFMMLGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N2S/c1-53(2)45-22-8-6-17-39(45)40-19-12-23-47(50(40)53)54(38-16-10-15-35(31-38)33-13-4-3-5-14-33)37-28-25-34(26-29-37)36-27-30-46-44(32-36)41-20-11-21-43-49-42-18-7-9-24-48(42)56-52(49)55(46)51(41)43/h3-32H,1-2H3.
What are the key properties of 9,9-dimethyl-N-(3-phenylphenyl)-N-[4-(20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2(7),3,5,8(22),9,11,13(21),14,16,18-decaen-5-yl)phenyl]fluoren-1-amine?
9,9-dimethyl-N-(3-phenylphenyl)-N-[4-(20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2(7),3,5,8(22),9,11,13(21),14,16,18-decaen-5-yl)phenyl]fluoren-1-amine has a molecular weight of 732.95 g/mol, XLogP of 15.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-N-(3-phenylphenyl)-N-[4-(20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2(7),3,5,8(22),9,11,13(21),14,16,18-decaen-5-yl)phenyl]fluoren-1-amine is sourced from PubChem (CID 163298384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).