2,7-ditert-butyl-9-[3-[2-[2-[(Z)-4-(2,7-ditert-butylcarbazol-9-yl)-3-(oxan-2-yloxy)pent-2-en-2-yl]-4-fluoro-6-methylphenyl]peroxy-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole

C83H102F2N2O6 — CID 130387982

IUPAC2,7-ditert-butyl-9-[3-[2-[2-[(Z)-4-(2,7-ditert-butylcarbazol-9-yl)-3-(oxan-2-yloxy)pent-2-en-2-yl]-4-fluoro-6-methylphenyl]peroxy-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole
SMILESC/C(=C(/OC1CCCCO1)C(C)n1c2cc(C(C)(C)C)ccc2c2ccc(C(C)(C)C)cc21)c1cc(F)cc(C)c1OOc1c(C)cc(F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)c1OC1CCCCO1
InChIInChI=1S/C83H102F2N2O6/c1-49-38-58(84)46-64(51(3)76(90-72-26-22-24-36-88-72)52(4)86-67-41-53(79(8,9)10)28-32-60(67)61-33-29-54(42-68(61)86)80(11,12)13)74(49)92-93-75-50(2)39-59(85)47-66(75)65-40-57(83(20,21)48-78(5,6)7)45-71(77(65)91-73-27-23-25-37-89-73)87-69-43-55(81(14,15)16)30-34-62(69)63-35-31-56(44-70(63)87)82(17,18)19/h28-35,38-47,52,72-73H,22-27,36-37,48H2,1-21H3/b76-51-
InChIKeyQCYWYJSXSLINFP-JHLSWUKZSA-N
MW1261.73 g/mol
LogP23.17
Rot. Bonds14

About 2,7-ditert-butyl-9-[3-[2-[2-[(Z)-4-(2,7-ditert-butylcarbazol-9-yl)-3-(oxan-2-yloxy)pent-2-en-2-yl]-4-fluoro-6-methylphenyl]peroxy-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole

2,7-ditert-butyl-9-[3-[2-[2-[(Z)-4-(2,7-ditert-butylcarbazol-9-yl)-3-(oxan-2-yloxy)pent-2-en-2-yl]-4-fluoro-6-methylphenyl]peroxy-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole (PubChem CID 130387982) has the molecular formula C83H102F2N2O6 and a molecular weight of 1261.73 g/mol. Its IUPAC name is 2,7-ditert-butyl-9-[3-[2-[2-[(Z)-4-(2,7-ditert-butylcarbazol-9-yl)-3-(oxan-2-yloxy)pent-2-en-2-yl]-4-fluoro-6-methylphenyl]peroxy-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole.

Molecular Properties

Compound Name2,7-ditert-butyl-9-[3-[2-[2-[(Z)-4-(2,7-ditert-butylcarbazol-9-yl)-3-(oxan-2-yloxy)pent-2-en-2-yl]-4-fluoro-6-methylphenyl]peroxy-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole
PubChem CID130387982
Molecular FormulaC83H102F2N2O6
Molecular Weight1261.73 g/mol
Exact Mass1260.77
IUPAC Name2,7-ditert-butyl-9-[3-[2-[2-[(Z)-4-(2,7-ditert-butylcarbazol-9-yl)-3-(oxan-2-yloxy)pent-2-en-2-yl]-4-fluoro-6-methylphenyl]peroxy-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole
SMILESC/C(=C(/OC1CCCCO1)C(C)n1c2cc(C(C)(C)C)ccc2c2ccc(C(C)(C)C)cc21)c1cc(F)cc(C)c1OOc1c(C)cc(F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)c1OC1CCCCO1
InChIInChI=1S/C83H102F2N2O6/c1-49-38-58(84)46-64(51(3)76(90-72-26-22-24-36-88-72)52(4)86-67-41-53(79(8,9)10)28-32-60(67)61-33-29-54(42-68(61)86)80(11,12)13)74(49)92-93-75-50(2)39-59(85)47-66(75)65-40-57(83(20,21)48-78(5,6)7)45-71(77(65)91-73-27-23-25-37-89-73)87-69-43-55(81(14,15)16)30-34-62(69)63-35-31-56(44-70(63)87)82(17,18)19/h28-35,38-47,52,72-73H,22-27,36-37,48H2,1-21H3/b76-51-
InChIKeyQCYWYJSXSLINFP-JHLSWUKZSA-N
XLogP23.17
TPSA65.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001261.73
LogP ≤ 523.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-9-[3-[2-[2-[(Z)-4-(2,7-ditert-butylcarbazol-9-yl)-3-(oxan-2-yloxy)pent-2-en-2-yl]-4-fluoro-6-methylphenyl]peroxy-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole?
The IUPAC name of 2,7-ditert-butyl-9-[3-[2-[2-[(Z)-4-(2,7-ditert-butylcarbazol-9-yl)-3-(oxan-2-yloxy)pent-2-en-2-yl]-4-fluoro-6-methylphenyl]peroxy-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole (CID 130387982) is 2,7-ditert-butyl-9-[3-[2-[2-[(Z)-4-(2,7-ditert-butylcarbazol-9-yl)-3-(oxan-2-yloxy)pent-2-en-2-yl]-4-fluoro-6-methylphenyl]peroxy-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole.
What is the SMILES notation for 2,7-ditert-butyl-9-[3-[2-[2-[(Z)-4-(2,7-ditert-butylcarbazol-9-yl)-3-(oxan-2-yloxy)pent-2-en-2-yl]-4-fluoro-6-methylphenyl]peroxy-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole?
The canonical SMILES for 2,7-ditert-butyl-9-[3-[2-[2-[(Z)-4-(2,7-ditert-butylcarbazol-9-yl)-3-(oxan-2-yloxy)pent-2-en-2-yl]-4-fluoro-6-methylphenyl]peroxy-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole is C/C(=C(/OC1CCCCO1)C(C)n1c2cc(C(C)(C)C)ccc2c2ccc(C(C)(C)C)cc21)c1cc(F)cc(C)c1OOc1c(C)cc(F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)c1OC1CCCCO1.
What is the InChIKey of 2,7-ditert-butyl-9-[3-[2-[2-[(Z)-4-(2,7-ditert-butylcarbazol-9-yl)-3-(oxan-2-yloxy)pent-2-en-2-yl]-4-fluoro-6-methylphenyl]peroxy-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole?
The InChIKey is QCYWYJSXSLINFP-JHLSWUKZSA-N. The full InChI is InChI=1S/C83H102F2N2O6/c1-49-38-58(84)46-64(51(3)76(90-72-26-22-24-36-88-72)52(4)86-67-41-53(79(8,9)10)28-32-60(67)61-33-29-54(42-68(61)86)80(11,12)13)74(49)92-93-75-50(2)39-59(85)47-66(75)65-40-57(83(20,21)48-78(5,6)7)45-71(77(65)91-73-27-23-25-37-89-73)87-69-43-55(81(14,15)16)30-34-62(69)63-35-31-56(44-70(63)87)82(17,18)19/h28-35,38-47,52,72-73H,22-27,36-37,48H2,1-21H3/b76-51-.
What are the key properties of 2,7-ditert-butyl-9-[3-[2-[2-[(Z)-4-(2,7-ditert-butylcarbazol-9-yl)-3-(oxan-2-yloxy)pent-2-en-2-yl]-4-fluoro-6-methylphenyl]peroxy-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole?
2,7-ditert-butyl-9-[3-[2-[2-[(Z)-4-(2,7-ditert-butylcarbazol-9-yl)-3-(oxan-2-yloxy)pent-2-en-2-yl]-4-fluoro-6-methylphenyl]peroxy-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole has a molecular weight of 1261.73 g/mol, XLogP of 23.17, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butyl-9-[3-[2-[2-[(Z)-4-(2,7-ditert-butylcarbazol-9-yl)-3-(oxan-2-yloxy)pent-2-en-2-yl]-4-fluoro-6-methylphenyl]peroxy-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]carbazole is sourced from PubChem (CID 130387982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).