9,15-bis(9,9-dimethylfluoren-2-yl)-4-(9,9-dimethylfluoren-3-yl)-5,8,14-trithia-18-selenapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaene

C59H42S3Se — CID 162152656

IUPAC9,15-bis(9,9-dimethylfluoren-2-yl)-4-(9,9-dimethylfluoren-3-yl)-5,8,14-trithia-18-selenapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaene
SMILESCC1(C)c2ccccc2-c2cc(-c3cc4c(s3)c3sc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc3c3c5sc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc5[se]c43)ccc21
InChIInChI=1S/C59H42S3Se/c1-57(2)44-18-12-9-15-36(44)39-25-31(21-24-45(39)57)49-29-41-54(61-49)53-40(28-48(60-53)32-19-22-37-34-13-7-10-16-42(34)58(3,4)46(37)26-32)52-55-51(63-56(41)52)30-50(62-55)33-20-23-38-35-14-8-11-17-43(35)59(5,6)47(38)27-33/h7-30H,1-6H3
InChIKeyOPNCLAQASBMDQV-UHFFFAOYSA-N
MW926.15 g/mol
LogP17.46
Rot. Bonds3

About 9,15-bis(9,9-dimethylfluoren-2-yl)-4-(9,9-dimethylfluoren-3-yl)-5,8,14-trithia-18-selenapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaene

9,15-bis(9,9-dimethylfluoren-2-yl)-4-(9,9-dimethylfluoren-3-yl)-5,8,14-trithia-18-selenapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaene (PubChem CID 162152656) has the molecular formula C59H42S3Se and a molecular weight of 926.15 g/mol. Its IUPAC name is 9,15-bis(9,9-dimethylfluoren-2-yl)-4-(9,9-dimethylfluoren-3-yl)-5,8,14-trithia-18-selenapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaene.

Molecular Properties

Compound Name9,15-bis(9,9-dimethylfluoren-2-yl)-4-(9,9-dimethylfluoren-3-yl)-5,8,14-trithia-18-selenapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaene
PubChem CID162152656
Molecular FormulaC59H42S3Se
Molecular Weight926.15 g/mol
Exact Mass926.16
IUPAC Name9,15-bis(9,9-dimethylfluoren-2-yl)-4-(9,9-dimethylfluoren-3-yl)-5,8,14-trithia-18-selenapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaene
SMILESCC1(C)c2ccccc2-c2cc(-c3cc4c(s3)c3sc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc3c3c5sc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc5[se]c43)ccc21
InChIInChI=1S/C59H42S3Se/c1-57(2)44-18-12-9-15-36(44)39-25-31(21-24-45(39)57)49-29-41-54(61-49)53-40(28-48(60-53)32-19-22-37-34-13-7-10-16-42(34)58(3,4)46(37)26-32)52-55-51(63-56(41)52)30-50(62-55)33-20-23-38-35-14-8-11-17-43(35)59(5,6)47(38)27-33/h7-30H,1-6H3
InChIKeyOPNCLAQASBMDQV-UHFFFAOYSA-N
XLogP17.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.15
LogP ≤ 517.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9,15-bis(9,9-dimethylfluoren-2-yl)-4-(9,9-dimethylfluoren-3-yl)-5,8,14-trithia-18-selenapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,15-bis(9,9-dimethylfluoren-2-yl)-4-(9,9-dimethylfluoren-3-yl)-5,8,14-trithia-18-selenapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaene?
The IUPAC name of 9,15-bis(9,9-dimethylfluoren-2-yl)-4-(9,9-dimethylfluoren-3-yl)-5,8,14-trithia-18-selenapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaene (CID 162152656) is 9,15-bis(9,9-dimethylfluoren-2-yl)-4-(9,9-dimethylfluoren-3-yl)-5,8,14-trithia-18-selenapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaene.
What is the SMILES notation for 9,15-bis(9,9-dimethylfluoren-2-yl)-4-(9,9-dimethylfluoren-3-yl)-5,8,14-trithia-18-selenapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaene?
The canonical SMILES for 9,15-bis(9,9-dimethylfluoren-2-yl)-4-(9,9-dimethylfluoren-3-yl)-5,8,14-trithia-18-selenapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaene is CC1(C)c2ccccc2-c2cc(-c3cc4c(s3)c3sc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc3c3c5sc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc5[se]c43)ccc21.
What is the InChIKey of 9,15-bis(9,9-dimethylfluoren-2-yl)-4-(9,9-dimethylfluoren-3-yl)-5,8,14-trithia-18-selenapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaene?
The InChIKey is OPNCLAQASBMDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H42S3Se/c1-57(2)44-18-12-9-15-36(44)39-25-31(21-24-45(39)57)49-29-41-54(61-49)53-40(28-48(60-53)32-19-22-37-34-13-7-10-16-42(34)58(3,4)46(37)26-32)52-55-51(63-56(41)52)30-50(62-55)33-20-23-38-35-14-8-11-17-43(35)59(5,6)47(38)27-33/h7-30H,1-6H3.
What are the key properties of 9,15-bis(9,9-dimethylfluoren-2-yl)-4-(9,9-dimethylfluoren-3-yl)-5,8,14-trithia-18-selenapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaene?
9,15-bis(9,9-dimethylfluoren-2-yl)-4-(9,9-dimethylfluoren-3-yl)-5,8,14-trithia-18-selenapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaene has a molecular weight of 926.15 g/mol, XLogP of 17.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,15-bis(9,9-dimethylfluoren-2-yl)-4-(9,9-dimethylfluoren-3-yl)-5,8,14-trithia-18-selenapentacyclo[10.6.0.02,6.07,11.013,17]octadeca-1,3,6,9,11,13(17),15-heptaene is sourced from PubChem (CID 162152656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).