17,19-bis(9,9-diphenylfluoren-4-yl)-4,11-bis(1,3-thiazol-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

C74H44N4S3 — CID 155467306

IUPAC17,19-bis(9,9-diphenylfluoren-4-yl)-4,11-bis(1,3-thiazol-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
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4sc(-c5cccc6c5-c5ccccc5C6(c5ccccc5)c5ccccc5)c5nc6c7cc(-c8nccs8)ccc7c7ccc(-c8nccs8)cc7c6nc45)cccc32)cc1
InChIInChI=1S/C74H44N4S3/c1-5-19-47(20-6-1)73(48-21-7-2-8-22-48)59-31-15-13-27-53(59)63-55(29-17-33-61(63)73)69-67-68(78-66-58-44-46(72-76-40-42-80-72)36-38-52(58)51-37-35-45(71-75-39-41-79-71)43-57(51)65(66)77-67)70(81-69)56-30-18-34-62-64(56)54-28-14-16-32-60(54)74(62,49-23-9-3-10-24-49)50-25-11-4-12-26-50/h1-44H
InChIKeyDVYASGZQOMSHRD-UHFFFAOYSA-N
MW1085.40 g/mol
LogP19.46
Rot. Bonds8

About 17,19-bis(9,9-diphenylfluoren-4-yl)-4,11-bis(1,3-thiazol-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-bis(9,9-diphenylfluoren-4-yl)-4,11-bis(1,3-thiazol-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 155467306) has the molecular formula C74H44N4S3 and a molecular weight of 1085.40 g/mol. Its IUPAC name is 17,19-bis(9,9-diphenylfluoren-4-yl)-4,11-bis(1,3-thiazol-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-bis(9,9-diphenylfluoren-4-yl)-4,11-bis(1,3-thiazol-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 CID155467306
Molecular FormulaC74H44N4S3
Molecular Weight1085.40 g/mol
Exact Mass1084.27
IUPAC Name17,19-bis(9,9-diphenylfluoren-4-yl)-4,11-bis(1,3-thiazol-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
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4sc(-c5cccc6c5-c5ccccc5C6(c5ccccc5)c5ccccc5)c5nc6c7cc(-c8nccs8)ccc7c7ccc(-c8nccs8)cc7c6nc45)cccc32)cc1
InChIInChI=1S/C74H44N4S3/c1-5-19-47(20-6-1)73(48-21-7-2-8-22-48)59-31-15-13-27-53(59)63-55(29-17-33-61(63)73)69-67-68(78-66-58-44-46(72-76-40-42-80-72)36-38-52(58)51-37-35-45(71-75-39-41-79-71)43-57(51)65(66)77-67)70(81-69)56-30-18-34-62-64(56)54-28-14-16-32-60(54)74(62,49-23-9-3-10-24-49)50-25-11-4-12-26-50/h1-44H
InChIKeyDVYASGZQOMSHRD-UHFFFAOYSA-N
XLogP19.46
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001085.40
LogP ≤ 519.46
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-diphenylfluoren-4-yl)-4,11-bis(1,3-thiazol-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-bis(9,9-diphenylfluoren-4-yl)-4,11-bis(1,3-thiazol-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-bis(9,9-diphenylfluoren-4-yl)-4,11-bis(1,3-thiazol-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 155467306) is 17,19-bis(9,9-diphenylfluoren-4-yl)-4,11-bis(1,3-thiazol-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-bis(9,9-diphenylfluoren-4-yl)-4,11-bis(1,3-thiazol-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-bis(9,9-diphenylfluoren-4-yl)-4,11-bis(1,3-thiazol-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 c1ccc(C2(c3ccccc3)c3ccccc3-c3c(-c4sc(-c5cccc6c5-c5ccccc5C6(c5ccccc5)c5ccccc5)c5nc6c7cc(-c8nccs8)ccc7c7ccc(-c8nccs8)cc7c6nc45)cccc32)cc1.
What is the InChIKey of 17,19-bis(9,9-diphenylfluoren-4-yl)-4,11-bis(1,3-thiazol-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 DVYASGZQOMSHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H44N4S3/c1-5-19-47(20-6-1)73(48-21-7-2-8-22-48)59-31-15-13-27-53(59)63-55(29-17-33-61(63)73)69-67-68(78-66-58-44-46(72-76-40-42-80-72)36-38-52(58)51-37-35-45(71-75-39-41-79-71)43-57(51)65(66)77-67)70(81-69)56-30-18-34-62-64(56)54-28-14-16-32-60(54)74(62,49-23-9-3-10-24-49)50-25-11-4-12-26-50/h1-44H.
What are the key properties of 17,19-bis(9,9-diphenylfluoren-4-yl)-4,11-bis(1,3-thiazol-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-bis(9,9-diphenylfluoren-4-yl)-4,11-bis(1,3-thiazol-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 1085.40 g/mol, XLogP of 19.46, 8 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-diphenylfluoren-4-yl)-4,11-bis(1,3-thiazol-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 155467306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).