2-[4-[4,7-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]cyclohexyl]-4,7-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione

C102H110N6O4 — CID 118972419

IUPAC2-[4-[4,7-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]cyclohexyl]-4,7-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c2c1C(=O)N(C1CCC(N3C(=O)c4c(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)c4C3=O)CC1)C2=O
InChIInChI=1S/C102H110N6O4/c1-95(2,3)57-25-37-75-67(49-57)68-50-58(96(4,5)6)26-38-76(68)105(75)83-45-46-84(106-77-39-27-59(97(7,8)9)51-69(77)70-52-60(98(10,11)12)28-40-78(70)106)88-87(83)91(109)103(92(88)110)65-33-35-66(36-34-65)104-93(111)89-85(107-79-41-29-61(99(13,14)15)53-71(79)72-54-62(100(16,17)18)30-42-80(72)107)47-48-86(90(89)94(104)112)108-81-43-31-63(101(19,20)21)55-73(81)74-56-64(102(22,23)24)32-44-82(74)108/h25-32,37-56,65-66H,33-36H2,1-24H3
InChIKeyQAVLIQZYVBQLJA-UHFFFAOYSA-N
MW1484.04 g/mol
LogP25.66
Rot. Bonds6

About 2-[4-[4,7-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]cyclohexyl]-4,7-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione

2-[4-[4,7-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]cyclohexyl]-4,7-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione (PubChem CID 118972419) has the molecular formula C102H110N6O4 and a molecular weight of 1484.04 g/mol. Its IUPAC name is 2-[4-[4,7-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]cyclohexyl]-4,7-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4,7-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]cyclohexyl]-4,7-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione
PubChem CID118972419
Molecular FormulaC102H110N6O4
Molecular Weight1484.04 g/mol
Exact Mass1482.86
IUPAC Name2-[4-[4,7-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]cyclohexyl]-4,7-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c2c1C(=O)N(C1CCC(N3C(=O)c4c(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)c4C3=O)CC1)C2=O
InChIInChI=1S/C102H110N6O4/c1-95(2,3)57-25-37-75-67(49-57)68-50-58(96(4,5)6)26-38-76(68)105(75)83-45-46-84(106-77-39-27-59(97(7,8)9)51-69(77)70-52-60(98(10,11)12)28-40-78(70)106)88-87(83)91(109)103(92(88)110)65-33-35-66(36-34-65)104-93(111)89-85(107-79-41-29-61(99(13,14)15)53-71(79)72-54-62(100(16,17)18)30-42-80(72)107)47-48-86(90(89)94(104)112)108-81-43-31-63(101(19,20)21)55-73(81)74-56-64(102(22,23)24)32-44-82(74)108/h25-32,37-56,65-66H,33-36H2,1-24H3
InChIKeyQAVLIQZYVBQLJA-UHFFFAOYSA-N
XLogP25.66
TPSA94.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001484.04
LogP ≤ 525.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[4-[4,7-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]cyclohexyl]-4,7-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4,7-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]cyclohexyl]-4,7-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione?
The IUPAC name of 2-[4-[4,7-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]cyclohexyl]-4,7-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione (CID 118972419) is 2-[4-[4,7-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]cyclohexyl]-4,7-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4,7-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]cyclohexyl]-4,7-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione?
The canonical SMILES for 2-[4-[4,7-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]cyclohexyl]-4,7-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c2c1C(=O)N(C1CCC(N3C(=O)c4c(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)c4C3=O)CC1)C2=O.
What is the InChIKey of 2-[4-[4,7-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]cyclohexyl]-4,7-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione?
The InChIKey is QAVLIQZYVBQLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H110N6O4/c1-95(2,3)57-25-37-75-67(49-57)68-50-58(96(4,5)6)26-38-76(68)105(75)83-45-46-84(106-77-39-27-59(97(7,8)9)51-69(77)70-52-60(98(10,11)12)28-40-78(70)106)88-87(83)91(109)103(92(88)110)65-33-35-66(36-34-65)104-93(111)89-85(107-79-41-29-61(99(13,14)15)53-71(79)72-54-62(100(16,17)18)30-42-80(72)107)47-48-86(90(89)94(104)112)108-81-43-31-63(101(19,20)21)55-73(81)74-56-64(102(22,23)24)32-44-82(74)108/h25-32,37-56,65-66H,33-36H2,1-24H3.
What are the key properties of 2-[4-[4,7-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]cyclohexyl]-4,7-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione?
2-[4-[4,7-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]cyclohexyl]-4,7-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione has a molecular weight of 1484.04 g/mol, XLogP of 25.66, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4,7-bis(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]cyclohexyl]-4,7-bis(3,6-ditert-butylcarbazol-9-yl)isoindole-1,3-dione is sourced from PubChem (CID 118972419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).