2-[3-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethyl-24-oxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-4-yl)amino]phenyl]benzenethiol

C52H39NOS — CID 170406187

IUPAC2-[3-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethyl-24-oxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-4-yl)amino]phenyl]benzenethiol
SMILESCC1(C)c2ccccc2-c2ccc(N(c3cccc(-c4ccccc4S)c3)c3cccc4c3-c3c(c5ccccc5c5c3oc3ccccc35)C4(C)C)cc21
InChIInChI=1S/C52H39NOS/c1-51(2)40-22-10-7-18-35(40)36-28-27-33(30-42(36)51)53(32-16-13-15-31(29-32)34-17-9-12-26-45(34)55)43-24-14-23-41-47(43)48-49(52(41,3)4)38-20-6-5-19-37(38)46-39-21-8-11-25-44(39)54-50(46)48/h5-30,55H,1-4H3
InChIKeyYFHQNARDDQHZEE-UHFFFAOYSA-N
MW725.96 g/mol
LogP14.78
Rot. Bonds4

About 2-[3-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethyl-24-oxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-4-yl)amino]phenyl]benzenethiol

2-[3-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethyl-24-oxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-4-yl)amino]phenyl]benzenethiol (PubChem CID 170406187) has the molecular formula C52H39NOS and a molecular weight of 725.96 g/mol. Its IUPAC name is 2-[3-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethyl-24-oxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-4-yl)amino]phenyl]benzenethiol.

Molecular Properties

Compound Name2-[3-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethyl-24-oxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-4-yl)amino]phenyl]benzenethiol
PubChem CID170406187
Molecular FormulaC52H39NOS
Molecular Weight725.96 g/mol
Exact Mass725.28
IUPAC Name2-[3-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethyl-24-oxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-4-yl)amino]phenyl]benzenethiol
SMILESCC1(C)c2ccccc2-c2ccc(N(c3cccc(-c4ccccc4S)c3)c3cccc4c3-c3c(c5ccccc5c5c3oc3ccccc35)C4(C)C)cc21
InChIInChI=1S/C52H39NOS/c1-51(2)40-22-10-7-18-35(40)36-28-27-33(30-42(36)51)53(32-16-13-15-31(29-32)34-17-9-12-26-45(34)55)43-24-14-23-41-47(43)48-49(52(41,3)4)38-20-6-5-19-37(38)46-39-21-8-11-25-44(39)54-50(46)48/h5-30,55H,1-4H3
InChIKeyYFHQNARDDQHZEE-UHFFFAOYSA-N
XLogP14.78
TPSA16.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.96
LogP ≤ 514.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[3-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethyl-24-oxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-4-yl)amino]phenyl]benzenethiol with MolForge

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Related Compounds

N-(4-dibenzofuran-4-ylphenyl)-N-[3-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethylfluoren-4-amine
CID 139567960
N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N-(4-phenyldibenzofuran-1-yl)fluoreno[4,3-b][1]benzofuran-11-amine
CID 170353074
14,14-dimethyl-11-N,11-N-diphenyl-17-N-(2-phenylphenyl)-17-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1,3,5,7,10,12,15(20),16,18-nonaene-11,17-diamine
CID 164801342
N-dibenzofuran-1-yl-18,18,21,21-tetramethyl-N-(18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-yl)-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine
CID 155458139
N-[2-dibenzofuran-1-yl-3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
CID 167285674
N-[3-(4-dibenzofuran-4-yl-3-phenylphenyl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
CID 139554045
N-(9,9-dimethylfluoren-2-yl)-N-tetraphenylen-2-yldibenzofuran-4-amine
CID 139298060
N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-12-phenyl-N-(4-phenylphenyl)fluoreno[2,3-b][1]benzofuran-11-amine
CID 171402140
N-[2-dibenzofuran-1-yl-3-(4-phenylphenyl)phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine
CID 167285876
N-(2-dibenzofuran-4-ylphenyl)-N-[2-(9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 170143021
N-(9,9-dimethylfluoren-4-yl)-9,9-dimethyl-N-[4-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)phenyl]fluoren-2-amine
CID 169060883
N-(4-dibenzofuran-4-ylphenyl)-N-[3-(9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluoren-4-amine
CID 139567835

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethyl-24-oxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-4-yl)amino]phenyl]benzenethiol?
The IUPAC name of 2-[3-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethyl-24-oxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-4-yl)amino]phenyl]benzenethiol (CID 170406187) is 2-[3-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethyl-24-oxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-4-yl)amino]phenyl]benzenethiol.
What is the SMILES notation for 2-[3-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethyl-24-oxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-4-yl)amino]phenyl]benzenethiol?
The canonical SMILES for 2-[3-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethyl-24-oxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-4-yl)amino]phenyl]benzenethiol is CC1(C)c2ccccc2-c2ccc(N(c3cccc(-c4ccccc4S)c3)c3cccc4c3-c3c(c5ccccc5c5c3oc3ccccc35)C4(C)C)cc21.
What is the InChIKey of 2-[3-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethyl-24-oxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-4-yl)amino]phenyl]benzenethiol?
The InChIKey is YFHQNARDDQHZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39NOS/c1-51(2)40-22-10-7-18-35(40)36-28-27-33(30-42(36)51)53(32-16-13-15-31(29-32)34-17-9-12-26-45(34)55)43-24-14-23-41-47(43)48-49(52(41,3)4)38-20-6-5-19-37(38)46-39-21-8-11-25-44(39)54-50(46)48/h5-30,55H,1-4H3.
What are the key properties of 2-[3-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethyl-24-oxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-4-yl)amino]phenyl]benzenethiol?
2-[3-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethyl-24-oxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-4-yl)amino]phenyl]benzenethiol has a molecular weight of 725.96 g/mol, XLogP of 14.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(9,9-dimethylfluoren-2-yl)-(9,9-dimethyl-24-oxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaen-4-yl)amino]phenyl]benzenethiol is sourced from PubChem (CID 170406187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).