4,11-bis(1,3-benzothiazol-2-yloxy)-17,19-bis(9,9-dimethylfluoren-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

C62H40N4O2S3 — CID 155466952

IUPAC4,11-bis(1,3-benzothiazol-2-yloxy)-17,19-bis(9,9-dimethylfluoren-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-c2c(-c3sc(-c4cccc5c4-c4ccccc4C5(C)C)c4nc5c6cc(Oc7nc8ccccc8s7)ccc6c6ccc(Oc7nc8ccccc8s7)cc6c5nc34)cccc21
InChIInChI=1S/C62H40N4O2S3/c1-61(2)43-19-7-5-15-37(43)51-39(17-13-21-45(51)61)57-55-56(58(71-57)40-18-14-22-46-52(40)38-16-6-8-20-44(38)62(46,3)4)66-54-42-32-34(68-60-64-48-24-10-12-26-50(48)70-60)28-30-36(42)35-29-27-33(31-41(35)53(54)65-55)67-59-63-47-23-9-11-25-49(47)69-59/h5-32H,1-4H3
InChIKeyDAVSLTWYLZMCMZ-UHFFFAOYSA-N
MW969.23 g/mol
LogP17.90
Rot. Bonds6

About 4,11-bis(1,3-benzothiazol-2-yloxy)-17,19-bis(9,9-dimethylfluoren-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(1,3-benzothiazol-2-yloxy)-17,19-bis(9,9-dimethylfluoren-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 155466952) has the molecular formula C62H40N4O2S3 and a molecular weight of 969.23 g/mol. Its IUPAC name is 4,11-bis(1,3-benzothiazol-2-yloxy)-17,19-bis(9,9-dimethylfluoren-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(1,3-benzothiazol-2-yloxy)-17,19-bis(9,9-dimethylfluoren-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 CID155466952
Molecular FormulaC62H40N4O2S3
Molecular Weight969.23 g/mol
Exact Mass968.23
IUPAC Name4,11-bis(1,3-benzothiazol-2-yloxy)-17,19-bis(9,9-dimethylfluoren-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-c2c(-c3sc(-c4cccc5c4-c4ccccc4C5(C)C)c4nc5c6cc(Oc7nc8ccccc8s7)ccc6c6ccc(Oc7nc8ccccc8s7)cc6c5nc34)cccc21
InChIInChI=1S/C62H40N4O2S3/c1-61(2)43-19-7-5-15-37(43)51-39(17-13-21-45(51)61)57-55-56(58(71-57)40-18-14-22-46-52(40)38-16-6-8-20-44(38)62(46,3)4)66-54-42-32-34(68-60-64-48-24-10-12-26-50(48)70-60)28-30-36(42)35-29-27-33(31-41(35)53(54)65-55)67-59-63-47-23-9-11-25-49(47)69-59/h5-32H,1-4H3
InChIKeyDAVSLTWYLZMCMZ-UHFFFAOYSA-N
XLogP17.90
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.23
LogP ≤ 517.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4,11-bis(1,3-benzothiazol-2-yloxy)-17,19-bis(9,9-dimethylfluoren-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

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Frequently Asked Questions

What is the IUPAC name of 4,11-bis(1,3-benzothiazol-2-yloxy)-17,19-bis(9,9-dimethylfluoren-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(1,3-benzothiazol-2-yloxy)-17,19-bis(9,9-dimethylfluoren-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 155466952) is 4,11-bis(1,3-benzothiazol-2-yloxy)-17,19-bis(9,9-dimethylfluoren-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(1,3-benzothiazol-2-yloxy)-17,19-bis(9,9-dimethylfluoren-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(1,3-benzothiazol-2-yloxy)-17,19-bis(9,9-dimethylfluoren-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-c2c(-c3sc(-c4cccc5c4-c4ccccc4C5(C)C)c4nc5c6cc(Oc7nc8ccccc8s7)ccc6c6ccc(Oc7nc8ccccc8s7)cc6c5nc34)cccc21.
What is the InChIKey of 4,11-bis(1,3-benzothiazol-2-yloxy)-17,19-bis(9,9-dimethylfluoren-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 DAVSLTWYLZMCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40N4O2S3/c1-61(2)43-19-7-5-15-37(43)51-39(17-13-21-45(51)61)57-55-56(58(71-57)40-18-14-22-46-52(40)38-16-6-8-20-44(38)62(46,3)4)66-54-42-32-34(68-60-64-48-24-10-12-26-50(48)70-60)28-30-36(42)35-29-27-33(31-41(35)53(54)65-55)67-59-63-47-23-9-11-25-49(47)69-59/h5-32H,1-4H3.
What are the key properties of 4,11-bis(1,3-benzothiazol-2-yloxy)-17,19-bis(9,9-dimethylfluoren-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(1,3-benzothiazol-2-yloxy)-17,19-bis(9,9-dimethylfluoren-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 969.23 g/mol, XLogP of 17.90, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-bis(1,3-benzothiazol-2-yloxy)-17,19-bis(9,9-dimethylfluoren-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 155466952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).