17,19-bis(9,9-dimethylfluoren-4-yl)-4,11-bis[(1-methylindol-2-yl)oxy]-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

C66H48N4O2S — CID 155467204

IUPAC17,19-bis(9,9-dimethylfluoren-4-yl)-4,11-bis[(1-methylindol-2-yl)oxy]-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
SMILESCn1c(Oc2ccc3c4ccc(Oc5cc6ccccc6n5C)cc4c4nc5c(-c6cccc7c6-c6ccccc6C7(C)C)sc(-c6cccc7c6-c6ccccc6C7(C)C)c5nc4c3c2)cc2ccccc21
InChIInChI=1S/C66H48N4O2S/c1-65(2)49-23-11-9-19-43(49)57-45(21-15-25-51(57)65)63-61-62(64(73-63)46-22-16-26-52-58(46)44-20-10-12-24-50(44)66(52,3)4)68-60-48-36-40(72-56-34-38-18-8-14-28-54(38)70(56)6)30-32-42(48)41-31-29-39(35-47(41)59(60)67-61)71-55-33-37-17-7-13-27-53(37)69(55)5/h7-36H,1-6H3
InChIKeyHLSOQTDZNNUCBB-UHFFFAOYSA-N
MW961.20 g/mol
LogP17.67
Rot. Bonds6

About 17,19-bis(9,9-dimethylfluoren-4-yl)-4,11-bis[(1-methylindol-2-yl)oxy]-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-bis(9,9-dimethylfluoren-4-yl)-4,11-bis[(1-methylindol-2-yl)oxy]-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 155467204) has the molecular formula C66H48N4O2S and a molecular weight of 961.20 g/mol. Its IUPAC name is 17,19-bis(9,9-dimethylfluoren-4-yl)-4,11-bis[(1-methylindol-2-yl)oxy]-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-bis(9,9-dimethylfluoren-4-yl)-4,11-bis[(1-methylindol-2-yl)oxy]-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 CID155467204
Molecular FormulaC66H48N4O2S
Molecular Weight961.20 g/mol
Exact Mass960.35
IUPAC Name17,19-bis(9,9-dimethylfluoren-4-yl)-4,11-bis[(1-methylindol-2-yl)oxy]-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
SMILESCn1c(Oc2ccc3c4ccc(Oc5cc6ccccc6n5C)cc4c4nc5c(-c6cccc7c6-c6ccccc6C7(C)C)sc(-c6cccc7c6-c6ccccc6C7(C)C)c5nc4c3c2)cc2ccccc21
InChIInChI=1S/C66H48N4O2S/c1-65(2)49-23-11-9-19-43(49)57-45(21-15-25-51(57)65)63-61-62(64(73-63)46-22-16-26-52-58(46)44-20-10-12-24-50(44)66(52,3)4)68-60-48-36-40(72-56-34-38-18-8-14-28-54(38)70(56)6)30-32-42(48)41-31-29-39(35-47(41)59(60)67-61)71-55-33-37-17-7-13-27-53(37)69(55)5/h7-36H,1-6H3
InChIKeyHLSOQTDZNNUCBB-UHFFFAOYSA-N
XLogP17.67
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.20
LogP ≤ 517.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 17,19-bis(9,9-dimethylfluoren-4-yl)-4,11-bis[(1-methylindol-2-yl)oxy]-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-bis(9,9-dimethylfluoren-4-yl)-4,11-bis[(1-methylindol-2-yl)oxy]-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-bis(9,9-dimethylfluoren-4-yl)-4,11-bis[(1-methylindol-2-yl)oxy]-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 155467204) is 17,19-bis(9,9-dimethylfluoren-4-yl)-4,11-bis[(1-methylindol-2-yl)oxy]-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-bis(9,9-dimethylfluoren-4-yl)-4,11-bis[(1-methylindol-2-yl)oxy]-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-bis(9,9-dimethylfluoren-4-yl)-4,11-bis[(1-methylindol-2-yl)oxy]-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 Cn1c(Oc2ccc3c4ccc(Oc5cc6ccccc6n5C)cc4c4nc5c(-c6cccc7c6-c6ccccc6C7(C)C)sc(-c6cccc7c6-c6ccccc6C7(C)C)c5nc4c3c2)cc2ccccc21.
What is the InChIKey of 17,19-bis(9,9-dimethylfluoren-4-yl)-4,11-bis[(1-methylindol-2-yl)oxy]-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 HLSOQTDZNNUCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H48N4O2S/c1-65(2)49-23-11-9-19-43(49)57-45(21-15-25-51(57)65)63-61-62(64(73-63)46-22-16-26-52-58(46)44-20-10-12-24-50(44)66(52,3)4)68-60-48-36-40(72-56-34-38-18-8-14-28-54(38)70(56)6)30-32-42(48)41-31-29-39(35-47(41)59(60)67-61)71-55-33-37-17-7-13-27-53(37)69(55)5/h7-36H,1-6H3.
What are the key properties of 17,19-bis(9,9-dimethylfluoren-4-yl)-4,11-bis[(1-methylindol-2-yl)oxy]-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-bis(9,9-dimethylfluoren-4-yl)-4,11-bis[(1-methylindol-2-yl)oxy]-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 961.20 g/mol, XLogP of 17.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17,19-bis(9,9-dimethylfluoren-4-yl)-4,11-bis[(1-methylindol-2-yl)oxy]-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 155467204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).