17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-4,11-dinaphthalen-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

C92H62N2O4S — CID 147967150

IUPAC17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-4,11-dinaphthalen-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
SMILESCOc1ccc(C2(c3ccc(OC)cc3)c3ccccc3-c3c(-c4sc(-c5cccc6c5-c5ccccc5C6(c5ccc(OC)cc5)c5ccc(OC)cc5)c5nc6c7cc(-c8ccc9ccccc9c8)ccc7c7ccc(-c8ccc9ccccc9c8)cc7c6nc45)cccc32)cc1
InChIInChI=1S/C92H62N2O4S/c1-95-67-41-33-63(34-42-67)91(64-35-43-68(96-2)44-36-64)79-23-11-9-19-73(79)83-75(21-13-25-81(83)91)89-87-88(90(99-89)76-22-14-26-82-84(76)74-20-10-12-24-80(74)92(82,65-37-45-69(97-3)46-38-65)66-39-47-70(98-4)48-40-66)94-86-78-54-62(60-30-28-56-16-6-8-18-58(56)52-60)32-50-72(78)71-49-31-61(53-77(71)85(86)93-87)59-29-27-55-15-5-7-17-57(55)51-59/h5-54H,1-4H3
InChIKeyIQQFDOKYLXCMSF-UHFFFAOYSA-N
MW1291.58 g/mol
LogP22.89
Rot. Bonds12

About 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-4,11-dinaphthalen-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-bis(4-methoxyphenyl)fluoren-4-yl]-4,11-dinaphthalen-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 147967150) has the molecular formula C92H62N2O4S and a molecular weight of 1291.58 g/mol. Its IUPAC name is 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-4,11-dinaphthalen-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-bis(4-methoxyphenyl)fluoren-4-yl]-4,11-dinaphthalen-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 CID147967150
Molecular FormulaC92H62N2O4S
Molecular Weight1291.58 g/mol
Exact Mass1290.44
IUPAC Name17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-4,11-dinaphthalen-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
SMILESCOc1ccc(C2(c3ccc(OC)cc3)c3ccccc3-c3c(-c4sc(-c5cccc6c5-c5ccccc5C6(c5ccc(OC)cc5)c5ccc(OC)cc5)c5nc6c7cc(-c8ccc9ccccc9c8)ccc7c7ccc(-c8ccc9ccccc9c8)cc7c6nc45)cccc32)cc1
InChIInChI=1S/C92H62N2O4S/c1-95-67-41-33-63(34-42-67)91(64-35-43-68(96-2)44-36-64)79-23-11-9-19-73(79)83-75(21-13-25-81(83)91)89-87-88(90(99-89)76-22-14-26-82-84(76)74-20-10-12-24-80(74)92(82,65-37-45-69(97-3)46-38-65)66-39-47-70(98-4)48-40-66)94-86-78-54-62(60-30-28-56-16-6-8-18-58(56)52-60)32-50-72(78)71-49-31-61(53-77(71)85(86)93-87)59-29-27-55-15-5-7-17-57(55)51-59/h5-54H,1-4H3
InChIKeyIQQFDOKYLXCMSF-UHFFFAOYSA-N
XLogP22.89
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001291.58
LogP ≤ 522.89
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-bis(4-methoxyphenyl)fluoren-4-yl]-4,11-dinaphthalen-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-bis(4-methoxyphenyl)fluoren-4-yl]-4,11-dinaphthalen-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-bis(4-methoxyphenyl)fluoren-4-yl]-4,11-dinaphthalen-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 147967150) is 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-4,11-dinaphthalen-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-bis(4-methoxyphenyl)fluoren-4-yl]-4,11-dinaphthalen-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-bis(4-methoxyphenyl)fluoren-4-yl]-4,11-dinaphthalen-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 COc1ccc(C2(c3ccc(OC)cc3)c3ccccc3-c3c(-c4sc(-c5cccc6c5-c5ccccc5C6(c5ccc(OC)cc5)c5ccc(OC)cc5)c5nc6c7cc(-c8ccc9ccccc9c8)ccc7c7ccc(-c8ccc9ccccc9c8)cc7c6nc45)cccc32)cc1.
What is the InChIKey of 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-4,11-dinaphthalen-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 IQQFDOKYLXCMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H62N2O4S/c1-95-67-41-33-63(34-42-67)91(64-35-43-68(96-2)44-36-64)79-23-11-9-19-73(79)83-75(21-13-25-81(83)91)89-87-88(90(99-89)76-22-14-26-82-84(76)74-20-10-12-24-80(74)92(82,65-37-45-69(97-3)46-38-65)66-39-47-70(98-4)48-40-66)94-86-78-54-62(60-30-28-56-16-6-8-18-58(56)52-60)32-50-72(78)71-49-31-61(53-77(71)85(86)93-87)59-29-27-55-15-5-7-17-57(55)51-59/h5-54H,1-4H3.
What are the key properties of 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-4,11-dinaphthalen-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-bis(4-methoxyphenyl)fluoren-4-yl]-4,11-dinaphthalen-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 1291.58 g/mol, XLogP of 22.89, 12 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-bis(4-methoxyphenyl)fluoren-4-yl]-4,11-dinaphthalen-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 147967150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).