17,19-di(dibenzofuran-3-yl)-4,11-bis(9,9-dimethylfluoren-2-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

C72H46N2O2S — CID 155466967

IUPAC17,19-di(dibenzofuran-3-yl)-4,11-bis(9,9-dimethylfluoren-2-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(-c3ccc4c5ccc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc5c5nc6c(-c7ccc8c(c7)oc7ccccc78)sc(-c7ccc8c(c7)oc7ccccc78)c6nc5c4c3)cc21
InChIInChI=1S/C72H46N2O2S/c1-71(2)57-17-9-5-13-47(57)49-29-23-41(35-59(49)71)39-21-27-45-46-28-22-40(42-24-30-50-48-14-6-10-18-58(48)72(3,4)60(50)36-42)34-56(46)66-65(55(45)33-39)73-67-68(74-66)70(44-26-32-54-52-16-8-12-20-62(52)76-64(54)38-44)77-69(67)43-25-31-53-51-15-7-11-19-61(51)75-63(53)37-43/h5-38H,1-4H3
InChIKeySLDAOCWWRSNMFM-UHFFFAOYSA-N
MW1003.24 g/mol
LogP20.23
Rot. Bonds4

About 17,19-di(dibenzofuran-3-yl)-4,11-bis(9,9-dimethylfluoren-2-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

17,19-di(dibenzofuran-3-yl)-4,11-bis(9,9-dimethylfluoren-2-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 155466967) has the molecular formula C72H46N2O2S and a molecular weight of 1003.24 g/mol. Its IUPAC name is 17,19-di(dibenzofuran-3-yl)-4,11-bis(9,9-dimethylfluoren-2-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 Name17,19-di(dibenzofuran-3-yl)-4,11-bis(9,9-dimethylfluoren-2-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 CID155466967
Molecular FormulaC72H46N2O2S
Molecular Weight1003.24 g/mol
Exact Mass1002.33
IUPAC Name17,19-di(dibenzofuran-3-yl)-4,11-bis(9,9-dimethylfluoren-2-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(-c3ccc4c5ccc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc5c5nc6c(-c7ccc8c(c7)oc7ccccc78)sc(-c7ccc8c(c7)oc7ccccc78)c6nc5c4c3)cc21
InChIInChI=1S/C72H46N2O2S/c1-71(2)57-17-9-5-13-47(57)49-29-23-41(35-59(49)71)39-21-27-45-46-28-22-40(42-24-30-50-48-14-6-10-18-58(48)72(3,4)60(50)36-42)34-56(46)66-65(55(45)33-39)73-67-68(74-66)70(44-26-32-54-52-16-8-12-20-62(52)76-64(54)38-44)77-69(67)43-25-31-53-51-15-7-11-19-61(51)75-63(53)37-43/h5-38H,1-4H3
InChIKeySLDAOCWWRSNMFM-UHFFFAOYSA-N
XLogP20.23
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.24
LogP ≤ 520.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 17,19-di(dibenzofuran-3-yl)-4,11-bis(9,9-dimethylfluoren-2-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

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Frequently Asked Questions

What is the IUPAC name of 17,19-di(dibenzofuran-3-yl)-4,11-bis(9,9-dimethylfluoren-2-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 17,19-di(dibenzofuran-3-yl)-4,11-bis(9,9-dimethylfluoren-2-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 155466967) is 17,19-di(dibenzofuran-3-yl)-4,11-bis(9,9-dimethylfluoren-2-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 17,19-di(dibenzofuran-3-yl)-4,11-bis(9,9-dimethylfluoren-2-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 17,19-di(dibenzofuran-3-yl)-4,11-bis(9,9-dimethylfluoren-2-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(-c3ccc4c5ccc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc5c5nc6c(-c7ccc8c(c7)oc7ccccc78)sc(-c7ccc8c(c7)oc7ccccc78)c6nc5c4c3)cc21.
What is the InChIKey of 17,19-di(dibenzofuran-3-yl)-4,11-bis(9,9-dimethylfluoren-2-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 SLDAOCWWRSNMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H46N2O2S/c1-71(2)57-17-9-5-13-47(57)49-29-23-41(35-59(49)71)39-21-27-45-46-28-22-40(42-24-30-50-48-14-6-10-18-58(48)72(3,4)60(50)36-42)34-56(46)66-65(55(45)33-39)73-67-68(74-66)70(44-26-32-54-52-16-8-12-20-62(52)76-64(54)38-44)77-69(67)43-25-31-53-51-15-7-11-19-61(51)75-63(53)37-43/h5-38H,1-4H3.
What are the key properties of 17,19-di(dibenzofuran-3-yl)-4,11-bis(9,9-dimethylfluoren-2-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?
17,19-di(dibenzofuran-3-yl)-4,11-bis(9,9-dimethylfluoren-2-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 1003.24 g/mol, XLogP of 20.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17,19-di(dibenzofuran-3-yl)-4,11-bis(9,9-dimethylfluoren-2-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 155466967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).