17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-4,11-bis(2-carbazol-9-ylphenyl)-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

C108H72N4O4S — CID 155466895

IUPAC17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-4,11-bis(2-carbazol-9-ylphenyl)-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(-c8ccccc8-n8c9ccccc9c9ccccc98)ccc7c7ccc(-c8ccccc8-n8c9ccccc9c9ccccc98)cc7c6nc45)cccc32)cc1
InChIInChI=1S/C108H72N4O4S/c1-113-71-53-45-67(46-54-71)107(68-47-55-72(114-2)56-48-68)89-33-13-5-29-83(89)99-85(31-21-35-91(99)107)105-103-104(106(117-105)86-32-22-36-92-100(86)84-30-6-14-34-90(84)108(92,69-49-57-73(115-3)58-50-69)70-51-59-74(116-4)60-52-70)110-102-88-64-66(76-24-8-16-38-94(76)112-97-41-19-11-27-81(97)82-28-12-20-42-98(82)112)44-62-78(88)77-61-43-65(63-87(77)101(102)109-103)75-23-7-15-37-93(75)111-95-39-17-9-25-79(95)80-26-10-18-40-96(80)111/h5-64H,1-4H3
InChIKeyASGPZDYOCZLACR-UHFFFAOYSA-N
MW1521.85 g/mol
LogP26.77
Rot. Bonds14

About 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-4,11-bis(2-carbazol-9-ylphenyl)-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-bis(2-carbazol-9-ylphenyl)-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 155466895) has the molecular formula C108H72N4O4S and a molecular weight of 1521.85 g/mol. Its IUPAC name is 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-4,11-bis(2-carbazol-9-ylphenyl)-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-bis(2-carbazol-9-ylphenyl)-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 CID155466895
Molecular FormulaC108H72N4O4S
Molecular Weight1521.85 g/mol
Exact Mass1520.53
IUPAC Name17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-4,11-bis(2-carbazol-9-ylphenyl)-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(-c8ccccc8-n8c9ccccc9c9ccccc98)ccc7c7ccc(-c8ccccc8-n8c9ccccc9c9ccccc98)cc7c6nc45)cccc32)cc1
InChIInChI=1S/C108H72N4O4S/c1-113-71-53-45-67(46-54-71)107(68-47-55-72(114-2)56-48-68)89-33-13-5-29-83(89)99-85(31-21-35-91(99)107)105-103-104(106(117-105)86-32-22-36-92-100(86)84-30-6-14-34-90(84)108(92,69-49-57-73(115-3)58-50-69)70-51-59-74(116-4)60-52-70)110-102-88-64-66(76-24-8-16-38-94(76)112-97-41-19-11-27-81(97)82-28-12-20-42-98(82)112)44-62-78(88)77-61-43-65(63-87(77)101(102)109-103)75-23-7-15-37-93(75)111-95-39-17-9-25-79(95)80-26-10-18-40-96(80)111/h5-64H,1-4H3
InChIKeyASGPZDYOCZLACR-UHFFFAOYSA-N
XLogP26.77
TPSA72.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms117
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001521.85
LogP ≤ 526.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-bis(2-carbazol-9-ylphenyl)-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-bis(2-carbazol-9-ylphenyl)-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-bis(2-carbazol-9-ylphenyl)-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 155466895) is 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-4,11-bis(2-carbazol-9-ylphenyl)-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-bis(2-carbazol-9-ylphenyl)-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-bis(2-carbazol-9-ylphenyl)-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(-c8ccccc8-n8c9ccccc9c9ccccc98)ccc7c7ccc(-c8ccccc8-n8c9ccccc9c9ccccc98)cc7c6nc45)cccc32)cc1.
What is the InChIKey of 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-4,11-bis(2-carbazol-9-ylphenyl)-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 ASGPZDYOCZLACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H72N4O4S/c1-113-71-53-45-67(46-54-71)107(68-47-55-72(114-2)56-48-68)89-33-13-5-29-83(89)99-85(31-21-35-91(99)107)105-103-104(106(117-105)86-32-22-36-92-100(86)84-30-6-14-34-90(84)108(92,69-49-57-73(115-3)58-50-69)70-51-59-74(116-4)60-52-70)110-102-88-64-66(76-24-8-16-38-94(76)112-97-41-19-11-27-81(97)82-28-12-20-42-98(82)112)44-62-78(88)77-61-43-65(63-87(77)101(102)109-103)75-23-7-15-37-93(75)111-95-39-17-9-25-79(95)80-26-10-18-40-96(80)111/h5-64H,1-4H3.
What are the key properties of 17,19-bis[9,9-bis(4-methoxyphenyl)fluoren-4-yl]-4,11-bis(2-carbazol-9-ylphenyl)-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-bis(2-carbazol-9-ylphenyl)-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 1521.85 g/mol, XLogP of 26.77, 14 rotatable bonds, 0 hydrogen bond donors, and 9 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-bis(2-carbazol-9-ylphenyl)-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 155466895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).