2-[4-[4-[4,7-bis(3-bromocarbazol-9-yl)-1,3-dioxoisoindol-2-yl]-3,5-dimethylphenyl]-2,6-dimethylphenyl]-4,7-bis(3-bromocarbazol-9-yl)isoindole-1,3-dione

C80H48Br4N6O4 — CID 118972297

IUPAC2-[4-[4-[4,7-bis(3-bromocarbazol-9-yl)-1,3-dioxoisoindol-2-yl]-3,5-dimethylphenyl]-2,6-dimethylphenyl]-4,7-bis(3-bromocarbazol-9-yl)isoindole-1,3-dione
SMILESCc1cc(-c2cc(C)c(N3C(=O)c4c(-n5c6ccccc6c6cc(Br)ccc65)ccc(-n5c6ccccc6c6cc(Br)ccc65)c4C3=O)c(C)c2)cc(C)c1N1C(=O)c2c(-n3c4ccccc4c4cc(Br)ccc43)ccc(-n3c4ccccc4c4cc(Br)ccc43)c2C1=O
InChIInChI=1S/C80H48Br4N6O4/c1-41-33-45(34-42(2)75(41)89-77(91)71-67(85-59-17-9-5-13-51(59)55-37-47(81)21-25-63(55)85)29-30-68(72(71)78(89)92)86-60-18-10-6-14-52(60)56-38-48(82)22-26-64(56)86)46-35-43(3)76(44(4)36-46)90-79(93)73-69(87-61-19-11-7-15-53(61)57-39-49(83)23-27-65(57)87)31-32-70(74(73)80(90)94)88-62-20-12-8-16-54(62)58-40-50(84)24-28-66(58)88/h5-40H,1-4H3
InChIKeyHLXLJDXSGBMFKS-UHFFFAOYSA-N
MW1476.92 g/mol
LogP21.63
Rot. Bonds7

About 2-[4-[4-[4,7-bis(3-bromocarbazol-9-yl)-1,3-dioxoisoindol-2-yl]-3,5-dimethylphenyl]-2,6-dimethylphenyl]-4,7-bis(3-bromocarbazol-9-yl)isoindole-1,3-dione

2-[4-[4-[4,7-bis(3-bromocarbazol-9-yl)-1,3-dioxoisoindol-2-yl]-3,5-dimethylphenyl]-2,6-dimethylphenyl]-4,7-bis(3-bromocarbazol-9-yl)isoindole-1,3-dione (PubChem CID 118972297) has the molecular formula C80H48Br4N6O4 and a molecular weight of 1476.92 g/mol. Its IUPAC name is 2-[4-[4-[4,7-bis(3-bromocarbazol-9-yl)-1,3-dioxoisoindol-2-yl]-3,5-dimethylphenyl]-2,6-dimethylphenyl]-4,7-bis(3-bromocarbazol-9-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-[4,7-bis(3-bromocarbazol-9-yl)-1,3-dioxoisoindol-2-yl]-3,5-dimethylphenyl]-2,6-dimethylphenyl]-4,7-bis(3-bromocarbazol-9-yl)isoindole-1,3-dione
PubChem CID118972297
Molecular FormulaC80H48Br4N6O4
Molecular Weight1476.92 g/mol
Exact Mass1472.05
IUPAC Name2-[4-[4-[4,7-bis(3-bromocarbazol-9-yl)-1,3-dioxoisoindol-2-yl]-3,5-dimethylphenyl]-2,6-dimethylphenyl]-4,7-bis(3-bromocarbazol-9-yl)isoindole-1,3-dione
SMILESCc1cc(-c2cc(C)c(N3C(=O)c4c(-n5c6ccccc6c6cc(Br)ccc65)ccc(-n5c6ccccc6c6cc(Br)ccc65)c4C3=O)c(C)c2)cc(C)c1N1C(=O)c2c(-n3c4ccccc4c4cc(Br)ccc43)ccc(-n3c4ccccc4c4cc(Br)ccc43)c2C1=O
InChIInChI=1S/C80H48Br4N6O4/c1-41-33-45(34-42(2)75(41)89-77(91)71-67(85-59-17-9-5-13-51(59)55-37-47(81)21-25-63(55)85)29-30-68(72(71)78(89)92)86-60-18-10-6-14-52(60)56-38-48(82)22-26-64(56)86)46-35-43(3)76(44(4)36-46)90-79(93)73-69(87-61-19-11-7-15-53(61)57-39-49(83)23-27-65(57)87)31-32-70(74(73)80(90)94)88-62-20-12-8-16-54(62)58-40-50(84)24-28-66(58)88/h5-40H,1-4H3
InChIKeyHLXLJDXSGBMFKS-UHFFFAOYSA-N
XLogP21.63
TPSA94.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001476.92
LogP ≤ 521.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[4-[4,7-bis(3-bromocarbazol-9-yl)-1,3-dioxoisoindol-2-yl]-3,5-dimethylphenyl]-2,6-dimethylphenyl]-4,7-bis(3-bromocarbazol-9-yl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4,7-bis(3-bromocarbazol-9-yl)-1,3-dioxoisoindol-2-yl]-3,5-dimethylphenyl]-2,6-dimethylphenyl]-4,7-bis(3-bromocarbazol-9-yl)isoindole-1,3-dione?
The IUPAC name of 2-[4-[4-[4,7-bis(3-bromocarbazol-9-yl)-1,3-dioxoisoindol-2-yl]-3,5-dimethylphenyl]-2,6-dimethylphenyl]-4,7-bis(3-bromocarbazol-9-yl)isoindole-1,3-dione (CID 118972297) is 2-[4-[4-[4,7-bis(3-bromocarbazol-9-yl)-1,3-dioxoisoindol-2-yl]-3,5-dimethylphenyl]-2,6-dimethylphenyl]-4,7-bis(3-bromocarbazol-9-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-[4,7-bis(3-bromocarbazol-9-yl)-1,3-dioxoisoindol-2-yl]-3,5-dimethylphenyl]-2,6-dimethylphenyl]-4,7-bis(3-bromocarbazol-9-yl)isoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-[4,7-bis(3-bromocarbazol-9-yl)-1,3-dioxoisoindol-2-yl]-3,5-dimethylphenyl]-2,6-dimethylphenyl]-4,7-bis(3-bromocarbazol-9-yl)isoindole-1,3-dione is Cc1cc(-c2cc(C)c(N3C(=O)c4c(-n5c6ccccc6c6cc(Br)ccc65)ccc(-n5c6ccccc6c6cc(Br)ccc65)c4C3=O)c(C)c2)cc(C)c1N1C(=O)c2c(-n3c4ccccc4c4cc(Br)ccc43)ccc(-n3c4ccccc4c4cc(Br)ccc43)c2C1=O.
What is the InChIKey of 2-[4-[4-[4,7-bis(3-bromocarbazol-9-yl)-1,3-dioxoisoindol-2-yl]-3,5-dimethylphenyl]-2,6-dimethylphenyl]-4,7-bis(3-bromocarbazol-9-yl)isoindole-1,3-dione?
The InChIKey is HLXLJDXSGBMFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H48Br4N6O4/c1-41-33-45(34-42(2)75(41)89-77(91)71-67(85-59-17-9-5-13-51(59)55-37-47(81)21-25-63(55)85)29-30-68(72(71)78(89)92)86-60-18-10-6-14-52(60)56-38-48(82)22-26-64(56)86)46-35-43(3)76(44(4)36-46)90-79(93)73-69(87-61-19-11-7-15-53(61)57-39-49(83)23-27-65(57)87)31-32-70(74(73)80(90)94)88-62-20-12-8-16-54(62)58-40-50(84)24-28-66(58)88/h5-40H,1-4H3.
What are the key properties of 2-[4-[4-[4,7-bis(3-bromocarbazol-9-yl)-1,3-dioxoisoindol-2-yl]-3,5-dimethylphenyl]-2,6-dimethylphenyl]-4,7-bis(3-bromocarbazol-9-yl)isoindole-1,3-dione?
2-[4-[4-[4,7-bis(3-bromocarbazol-9-yl)-1,3-dioxoisoindol-2-yl]-3,5-dimethylphenyl]-2,6-dimethylphenyl]-4,7-bis(3-bromocarbazol-9-yl)isoindole-1,3-dione has a molecular weight of 1476.92 g/mol, XLogP of 21.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4,7-bis(3-bromocarbazol-9-yl)-1,3-dioxoisoindol-2-yl]-3,5-dimethylphenyl]-2,6-dimethylphenyl]-4,7-bis(3-bromocarbazol-9-yl)isoindole-1,3-dione is sourced from PubChem (CID 118972297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).