17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(4-methoxyphenyl)-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

C98H82N2O2S — CID 155466900

IUPAC17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(4-methoxyphenyl)-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(-c2ccc3c4ccc(-c5ccc(OC)cc5)cc4c4nc5c(-c6cccc7c6-c6ccccc6C76c7cc(C(C)(C)C)ccc7-c7ccc(C(C)(C)C)cc76)sc(-c6cccc7c6-c6ccccc6C76c7cc(C(C)(C)C)ccc7-c7ccc(C(C)(C)C)cc76)c5nc4c3c2)cc1
InChIInChI=1S/C98H82N2O2S/c1-93(2,3)59-35-45-67-68-46-36-60(94(4,5)6)52-82(68)97(81(67)51-59)77-25-17-15-21-71(77)85-73(23-19-27-79(85)97)91-89-90(100-88-76-50-58(56-31-41-64(102-14)42-32-56)34-44-66(76)65-43-33-57(49-75(65)87(88)99-89)55-29-39-63(101-13)40-30-55)92(103-91)74-24-20-28-80-86(74)72-22-16-18-26-78(72)98(80)83-53-61(95(7,8)9)37-47-69(83)70-48-38-62(54-84(70)98)96(10,11)12/h15-54H,1-14H3
InChIKeyMBNBWZSIONEHKB-UHFFFAOYSA-N
MW1351.81 g/mol
LogP25.71
Rot. Bonds6

About 17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(4-methoxyphenyl)-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(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(4-methoxyphenyl)-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 155466900) has the molecular formula C98H82N2O2S and a molecular weight of 1351.81 g/mol. Its IUPAC name is 17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(4-methoxyphenyl)-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(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(4-methoxyphenyl)-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 CID155466900
Molecular FormulaC98H82N2O2S
Molecular Weight1351.81 g/mol
Exact Mass1350.61
IUPAC Name17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(4-methoxyphenyl)-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(-c2ccc3c4ccc(-c5ccc(OC)cc5)cc4c4nc5c(-c6cccc7c6-c6ccccc6C76c7cc(C(C)(C)C)ccc7-c7ccc(C(C)(C)C)cc76)sc(-c6cccc7c6-c6ccccc6C76c7cc(C(C)(C)C)ccc7-c7ccc(C(C)(C)C)cc76)c5nc4c3c2)cc1
InChIInChI=1S/C98H82N2O2S/c1-93(2,3)59-35-45-67-68-46-36-60(94(4,5)6)52-82(68)97(81(67)51-59)77-25-17-15-21-71(77)85-73(23-19-27-79(85)97)91-89-90(100-88-76-50-58(56-31-41-64(102-14)42-32-56)34-44-66(76)65-43-33-57(49-75(65)87(88)99-89)55-29-39-63(101-13)40-30-55)92(103-91)74-24-20-28-80-86(74)72-22-16-18-26-78(72)98(80)83-53-61(95(7,8)9)37-47-69(83)70-48-38-62(54-84(70)98)96(10,11)12/h15-54H,1-14H3
InChIKeyMBNBWZSIONEHKB-UHFFFAOYSA-N
XLogP25.71
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001351.81
LogP ≤ 525.71
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(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(4-methoxyphenyl)-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(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(4-methoxyphenyl)-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(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(4-methoxyphenyl)-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 155466900) is 17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(4-methoxyphenyl)-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(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(4-methoxyphenyl)-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(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(4-methoxyphenyl)-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(-c2ccc3c4ccc(-c5ccc(OC)cc5)cc4c4nc5c(-c6cccc7c6-c6ccccc6C76c7cc(C(C)(C)C)ccc7-c7ccc(C(C)(C)C)cc76)sc(-c6cccc7c6-c6ccccc6C76c7cc(C(C)(C)C)ccc7-c7ccc(C(C)(C)C)cc76)c5nc4c3c2)cc1.
What is the InChIKey of 17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(4-methoxyphenyl)-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 MBNBWZSIONEHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H82N2O2S/c1-93(2,3)59-35-45-67-68-46-36-60(94(4,5)6)52-82(68)97(81(67)51-59)77-25-17-15-21-71(77)85-73(23-19-27-79(85)97)91-89-90(100-88-76-50-58(56-31-41-64(102-14)42-32-56)34-44-66(76)65-43-33-57(49-75(65)87(88)99-89)55-29-39-63(101-13)40-30-55)92(103-91)74-24-20-28-80-86(74)72-22-16-18-26-78(72)98(80)83-53-61(95(7,8)9)37-47-69(83)70-48-38-62(54-84(70)98)96(10,11)12/h15-54H,1-14H3.
What are the key properties of 17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(4-methoxyphenyl)-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(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(4-methoxyphenyl)-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 1351.81 g/mol, XLogP of 25.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 17,19-bis(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-4,11-bis(4-methoxyphenyl)-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 155466900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).