4,11-bis[(9,9-dimethylfluoren-2-yl)oxy]-17,19-bis(9,9'-spirobi[fluorene]-4'-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene

C98H62N2O2S — CID 155466951

IUPAC4,11-bis[(9,9-dimethylfluoren-2-yl)oxy]-17,19-bis(9,9'-spirobi[fluorene]-4'-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
SMILESCC1(C)c2ccccc2-c2ccc(Oc3ccc4c5ccc(Oc6ccc7c(c6)C(C)(C)c6ccccc6-7)cc5c5nc6c(-c7cccc8c7-c7ccccc7C87c8ccccc8-c8ccccc87)sc(-c7cccc8c7-c7ccccc7C87c8ccccc8-c8ccccc87)c6nc5c4c3)cc21
InChIInChI=1S/C98H62N2O2S/c1-95(2)75-33-13-5-23-61(75)67-49-45-57(53-85(67)95)101-55-43-47-59-60-48-44-56(102-58-46-50-68-62-24-6-14-34-76(62)96(3,4)86(68)54-58)52-74(60)90-89(73(59)51-55)99-91-92(100-90)94(72-32-22-42-84-88(72)70-30-12-20-40-82(70)98(84)79-37-17-9-27-65(79)66-28-10-18-38-80(66)98)103-93(91)71-31-21-41-83-87(71)69-29-11-19-39-81(69)97(83)77-35-15-7-25-63(77)64-26-8-16-36-78(64)97/h5-54H,1-4H3
InChIKeyYEUPMIDLDVNFTD-UHFFFAOYSA-N
MW1331.65 g/mol
LogP25.37
Rot. Bonds6

About 4,11-bis[(9,9-dimethylfluoren-2-yl)oxy]-17,19-bis(9,9'-spirobi[fluorene]-4'-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene

4,11-bis[(9,9-dimethylfluoren-2-yl)oxy]-17,19-bis(9,9'-spirobi[fluorene]-4'-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene (PubChem CID 155466951) has the molecular formula C98H62N2O2S and a molecular weight of 1331.65 g/mol. Its IUPAC name is 4,11-bis[(9,9-dimethylfluoren-2-yl)oxy]-17,19-bis(9,9'-spirobi[fluorene]-4'-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene.

Molecular Properties

Compound Name4,11-bis[(9,9-dimethylfluoren-2-yl)oxy]-17,19-bis(9,9'-spirobi[fluorene]-4'-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
PubChem CID155466951
Molecular FormulaC98H62N2O2S
Molecular Weight1331.65 g/mol
Exact Mass1330.45
IUPAC Name4,11-bis[(9,9-dimethylfluoren-2-yl)oxy]-17,19-bis(9,9'-spirobi[fluorene]-4'-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
SMILESCC1(C)c2ccccc2-c2ccc(Oc3ccc4c5ccc(Oc6ccc7c(c6)C(C)(C)c6ccccc6-7)cc5c5nc6c(-c7cccc8c7-c7ccccc7C87c8ccccc8-c8ccccc87)sc(-c7cccc8c7-c7ccccc7C87c8ccccc8-c8ccccc87)c6nc5c4c3)cc21
InChIInChI=1S/C98H62N2O2S/c1-95(2)75-33-13-5-23-61(75)67-49-45-57(53-85(67)95)101-55-43-47-59-60-48-44-56(102-58-46-50-68-62-24-6-14-34-76(62)96(3,4)86(68)54-58)52-74(60)90-89(73(59)51-55)99-91-92(100-90)94(72-32-22-42-84-88(72)70-30-12-20-40-82(70)98(84)79-37-17-9-27-65(79)66-28-10-18-38-80(66)98)103-93(91)71-31-21-41-83-87(71)69-29-11-19-39-81(69)97(83)77-35-15-7-25-63(77)64-26-8-16-36-78(64)97/h5-54H,1-4H3
InChIKeyYEUPMIDLDVNFTD-UHFFFAOYSA-N
XLogP25.37
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001331.65
LogP ≤ 525.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4,11-bis[(9,9-dimethylfluoren-2-yl)oxy]-17,19-bis(9,9'-spirobi[fluorene]-4'-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,10-bis(2-phenylphenoxy)-17,19-bis(9,9'-spirobi[fluorene]-4'-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
CID 155466914
4,11-bis(4-carbazol-9-ylphenoxy)-17,19-bis(9,9-diphenylfluoren-4-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
CID 155466946
4-[[17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-11-(4-isocyanophenoxy)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaen-4-yl]oxy]benzonitrile
CID 155760875
17,19-bis(9,9-diphenylfluoren-4-yl)-4,11-bis[2-(4-propylphenyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
CID 155466970
17,19-bis(9,9-diphenylfluoren-4-yl)-4,11-bis[2-(trifluoromethyl)phenyl]-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene
CID 155466929
2,5-bis(9,9-dimethylfluoren-4-yl)thiophene-3,4-diamine
CID 155467276
N-(9,9-dimethylfluoren-2-yl)-9,9'-spirobi[fluorene]-4-amine
CID 90294631
N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-2-yl-5'-phenylspiro[benzo[a]phenalene-7,9'-fluorene]-2'-amine
CID 168812085
17,23-bis(9,9-dimethylfluoren-2-yl)-20-thia-15,19,21,25-tetrazahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene
CID 139352077
9,9-dimethyl-2-(2-methylphenoxy)fluorene
CID 138495913
19-[9,9-bis(4-ethenoxyphenyl)fluoren-4-yl]-17-[9,9-bis[4-(4-ethenylphenoxy)phenyl]fluoren-4-yl]-10-isocyano-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene-5-carbonitrile
CID 155760823
4'-[3-[3-[9-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]fluoren-9-yl]phenyl]phenyl]-9,9'-spirobi[fluorene]
CID 140873469

Frequently Asked Questions

What is the IUPAC name of 4,11-bis[(9,9-dimethylfluoren-2-yl)oxy]-17,19-bis(9,9'-spirobi[fluorene]-4'-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?
The IUPAC name of 4,11-bis[(9,9-dimethylfluoren-2-yl)oxy]-17,19-bis(9,9'-spirobi[fluorene]-4'-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene (CID 155466951) is 4,11-bis[(9,9-dimethylfluoren-2-yl)oxy]-17,19-bis(9,9'-spirobi[fluorene]-4'-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene.
What is the SMILES notation for 4,11-bis[(9,9-dimethylfluoren-2-yl)oxy]-17,19-bis(9,9'-spirobi[fluorene]-4'-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?
The canonical SMILES for 4,11-bis[(9,9-dimethylfluoren-2-yl)oxy]-17,19-bis(9,9'-spirobi[fluorene]-4'-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene is CC1(C)c2ccccc2-c2ccc(Oc3ccc4c5ccc(Oc6ccc7c(c6)C(C)(C)c6ccccc6-7)cc5c5nc6c(-c7cccc8c7-c7ccccc7C87c8ccccc8-c8ccccc87)sc(-c7cccc8c7-c7ccccc7C87c8ccccc8-c8ccccc87)c6nc5c4c3)cc21.
What is the InChIKey of 4,11-bis[(9,9-dimethylfluoren-2-yl)oxy]-17,19-bis(9,9'-spirobi[fluorene]-4'-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?
The InChIKey is YEUPMIDLDVNFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H62N2O2S/c1-95(2)75-33-13-5-23-61(75)67-49-45-57(53-85(67)95)101-55-43-47-59-60-48-44-56(102-58-46-50-68-62-24-6-14-34-76(62)96(3,4)86(68)54-58)52-74(60)90-89(73(59)51-55)99-91-92(100-90)94(72-32-22-42-84-88(72)70-30-12-20-40-82(70)98(84)79-37-17-9-27-65(79)66-28-10-18-38-80(66)98)103-93(91)71-31-21-41-83-87(71)69-29-11-19-39-81(69)97(83)77-35-15-7-25-63(77)64-26-8-16-36-78(64)97/h5-54H,1-4H3.
What are the key properties of 4,11-bis[(9,9-dimethylfluoren-2-yl)oxy]-17,19-bis(9,9'-spirobi[fluorene]-4'-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene?
4,11-bis[(9,9-dimethylfluoren-2-yl)oxy]-17,19-bis(9,9'-spirobi[fluorene]-4'-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene has a molecular weight of 1331.65 g/mol, XLogP of 25.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-bis[(9,9-dimethylfluoren-2-yl)oxy]-17,19-bis(9,9'-spirobi[fluorene]-4'-yl)-18-thia-15,21-diazapentacyclo[12.7.0.02,7.08,13.016,20]henicosa-1(21),2(7),3,5,8(13),9,11,14,16,19-decaene is sourced from PubChem (CID 155466951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).