17,19-bis(9,9-dimethylfluoren-4-yl)-4,11-bis[9-(4-fluorophenyl)carbazol-3-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

C84H54F2N4S — CID 155467414

IUPAC17,19-bis(9,9-dimethylfluoren-4-yl)-4,11-bis[9-(4-fluorophenyl)carbazol-3-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(-c7ccc8c(c7)c7ccccc7n8-c7ccc(F)cc7)ccc6c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccc(F)cc7)cc6c5nc34)cccc21
InChIInChI=1S/C84H54F2N4S/c1-83(2)67-21-9-5-17-59(67)75-61(19-13-23-69(75)83)81-79-80(82(91-81)62-20-14-24-70-76(62)60-18-6-10-22-68(60)84(70,3)4)88-78-66-46-48(50-30-42-74-64(44-50)58-16-8-12-26-72(58)90(74)54-37-33-52(86)34-38-54)28-40-56(66)55-39-27-47(45-65(55)77(78)87-79)49-29-41-73-63(43-49)57-15-7-11-25-71(57)89(73)53-35-31-51(85)32-36-53/h5-46H,1-4H3
InChIKeyLZBXIEUBQLJFMI-UHFFFAOYSA-N
MW1189.45 g/mol
LogP22.90
Rot. Bonds6

About 17,19-bis(9,9-dimethylfluoren-4-yl)-4,11-bis[9-(4-fluorophenyl)carbazol-3-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-dimethylfluoren-4-yl)-4,11-bis[9-(4-fluorophenyl)carbazol-3-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 155467414) has the molecular formula C84H54F2N4S and a molecular weight of 1189.45 g/mol. Its IUPAC name is 17,19-bis(9,9-dimethylfluoren-4-yl)-4,11-bis[9-(4-fluorophenyl)carbazol-3-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-dimethylfluoren-4-yl)-4,11-bis[9-(4-fluorophenyl)carbazol-3-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 CID155467414
Molecular FormulaC84H54F2N4S
Molecular Weight1189.45 g/mol
Exact Mass1188.40
IUPAC Name17,19-bis(9,9-dimethylfluoren-4-yl)-4,11-bis[9-(4-fluorophenyl)carbazol-3-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(-c7ccc8c(c7)c7ccccc7n8-c7ccc(F)cc7)ccc6c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccc(F)cc7)cc6c5nc34)cccc21
InChIInChI=1S/C84H54F2N4S/c1-83(2)67-21-9-5-17-59(67)75-61(19-13-23-69(75)83)81-79-80(82(91-81)62-20-14-24-70-76(62)60-18-6-10-22-68(60)84(70,3)4)88-78-66-46-48(50-30-42-74-64(44-50)58-16-8-12-26-72(58)90(74)54-37-33-52(86)34-38-54)28-40-56(66)55-39-27-47(45-65(55)77(78)87-79)49-29-41-73-63(43-49)57-15-7-11-25-71(57)89(73)53-35-31-51(85)32-36-53/h5-46H,1-4H3
InChIKeyLZBXIEUBQLJFMI-UHFFFAOYSA-N
XLogP22.90
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001189.45
LogP ≤ 522.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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[9-(4-fluorophenyl)carbazol-3-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-dimethylfluoren-4-yl)-4,11-bis[9-(4-fluorophenyl)carbazol-3-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-dimethylfluoren-4-yl)-4,11-bis[9-(4-fluorophenyl)carbazol-3-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 155467414) is 17,19-bis(9,9-dimethylfluoren-4-yl)-4,11-bis[9-(4-fluorophenyl)carbazol-3-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-dimethylfluoren-4-yl)-4,11-bis[9-(4-fluorophenyl)carbazol-3-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-dimethylfluoren-4-yl)-4,11-bis[9-(4-fluorophenyl)carbazol-3-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(-c7ccc8c(c7)c7ccccc7n8-c7ccc(F)cc7)ccc6c6ccc(-c7ccc8c(c7)c7ccccc7n8-c7ccc(F)cc7)cc6c5nc34)cccc21.
What is the InChIKey of 17,19-bis(9,9-dimethylfluoren-4-yl)-4,11-bis[9-(4-fluorophenyl)carbazol-3-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 LZBXIEUBQLJFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H54F2N4S/c1-83(2)67-21-9-5-17-59(67)75-61(19-13-23-69(75)83)81-79-80(82(91-81)62-20-14-24-70-76(62)60-18-6-10-22-68(60)84(70,3)4)88-78-66-46-48(50-30-42-74-64(44-50)58-16-8-12-26-72(58)90(74)54-37-33-52(86)34-38-54)28-40-56(66)55-39-27-47(45-65(55)77(78)87-79)49-29-41-73-63(43-49)57-15-7-11-25-71(57)89(73)53-35-31-51(85)32-36-53/h5-46H,1-4H3.
What are the key properties of 17,19-bis(9,9-dimethylfluoren-4-yl)-4,11-bis[9-(4-fluorophenyl)carbazol-3-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-dimethylfluoren-4-yl)-4,11-bis[9-(4-fluorophenyl)carbazol-3-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 1189.45 g/mol, XLogP of 22.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17,19-bis(9,9-dimethylfluoren-4-yl)-4,11-bis[9-(4-fluorophenyl)carbazol-3-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 155467414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).