8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-3,4-dicarbonitrile

C26H23N3O4 — CID 66835106

IUPAC8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-3,4-dicarbonitrile
SMILESCC1(C)OC[C@H](COc2ccc3c(c2)C(C)(C)c2[nH]c4c(C#N)c(C#N)ccc4c2C3=O)O1
InChIInChI=1S/C26H23N3O4/c1-25(2)20-9-15(31-12-16-13-32-26(3,4)33-16)6-8-17(20)23(30)21-18-7-5-14(10-27)19(11-28)22(18)29-24(21)25/h5-9,16,29H,12-13H2,1-4H3/t16-/m0/s1
InChIKeyBXZSKMYKUYZGAC-INIZCTEOSA-N
MW441.49 g/mol
LogP4.31
Rot. Bonds3

About 8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-3,4-dicarbonitrile

8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-3,4-dicarbonitrile (PubChem CID 66835106) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is 8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-3,4-dicarbonitrile.

Molecular Properties

Compound Name8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-3,4-dicarbonitrile
PubChem CID66835106
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC Name8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-3,4-dicarbonitrile
SMILESCC1(C)OC[C@H](COc2ccc3c(c2)C(C)(C)c2[nH]c4c(C#N)c(C#N)ccc4c2C3=O)O1
InChIInChI=1S/C26H23N3O4/c1-25(2)20-9-15(31-12-16-13-32-26(3,4)33-16)6-8-17(20)23(30)21-18-7-5-14(10-27)19(11-28)22(18)29-24(21)25/h5-9,16,29H,12-13H2,1-4H3/t16-/m0/s1
InChIKeyBXZSKMYKUYZGAC-INIZCTEOSA-N
XLogP4.31
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-3,4-dicarbonitrile?
The IUPAC name of 8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-3,4-dicarbonitrile (CID 66835106) is 8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-3,4-dicarbonitrile.
What is the SMILES notation for 8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-3,4-dicarbonitrile?
The canonical SMILES for 8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-3,4-dicarbonitrile is CC1(C)OC[C@H](COc2ccc3c(c2)C(C)(C)c2[nH]c4c(C#N)c(C#N)ccc4c2C3=O)O1.
What is the InChIKey of 8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-3,4-dicarbonitrile?
The InChIKey is BXZSKMYKUYZGAC-INIZCTEOSA-N. The full InChI is InChI=1S/C26H23N3O4/c1-25(2)20-9-15(31-12-16-13-32-26(3,4)33-16)6-8-17(20)23(30)21-18-7-5-14(10-27)19(11-28)22(18)29-24(21)25/h5-9,16,29H,12-13H2,1-4H3/t16-/m0/s1.
What are the key properties of 8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-3,4-dicarbonitrile?
8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-3,4-dicarbonitrile has a molecular weight of 441.49 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-6,6-dimethyl-11-oxo-5H-benzo[h]carbazole-3,4-dicarbonitrile is sourced from PubChem (CID 66835106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).