9-[3-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-1-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]carbazole

C44H43BN2O2 — CID 89232618

IUPAC9-[3-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-1-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]carbazole
SMILESC=Cc1c(/C=C\C)n(C2=CC(C)(n3c4ccccc4c4ccccc43)CC(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)=C2)c2ccccc12
InChIInChI=1S/C44H43BN2O2/c1-8-16-38-34(9-2)35-17-10-13-20-39(35)46(38)33-27-31(30-23-25-32(26-24-30)45-48-42(3,4)43(5,6)49-45)28-44(7,29-33)47-40-21-14-11-18-36(40)37-19-12-15-22-41(37)47/h8-27,29H,2,28H2,1,3-7H3/b16-8-
InChIKeyVUGWFLUQSNZZIA-PXNMLYILSA-N
MW642.65 g/mol
LogP10.47
Rot. Bonds6

About 9-[3-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-1-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]carbazole

9-[3-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-1-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]carbazole (PubChem CID 89232618) has the molecular formula C44H43BN2O2 and a molecular weight of 642.65 g/mol. Its IUPAC name is 9-[3-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-1-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]carbazole.

Molecular Properties

Compound Name9-[3-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-1-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]carbazole
PubChem CID89232618
Molecular FormulaC44H43BN2O2
Molecular Weight642.65 g/mol
Exact Mass642.34
IUPAC Name9-[3-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-1-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]carbazole
SMILESC=Cc1c(/C=C\C)n(C2=CC(C)(n3c4ccccc4c4ccccc43)CC(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)=C2)c2ccccc12
InChIInChI=1S/C44H43BN2O2/c1-8-16-38-34(9-2)35-17-10-13-20-39(35)46(38)33-27-31(30-23-25-32(26-24-30)45-48-42(3,4)43(5,6)49-45)28-44(7,29-33)47-40-21-14-11-18-36(40)37-19-12-15-22-41(37)47/h8-27,29H,2,28H2,1,3-7H3/b16-8-
InChIKeyVUGWFLUQSNZZIA-PXNMLYILSA-N
XLogP10.47
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.65
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-[3-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-1-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[3-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-1-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]carbazole?
The IUPAC name of 9-[3-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-1-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]carbazole (CID 89232618) is 9-[3-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-1-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]carbazole.
What is the SMILES notation for 9-[3-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-1-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]carbazole?
The canonical SMILES for 9-[3-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-1-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]carbazole is C=Cc1c(/C=C\C)n(C2=CC(C)(n3c4ccccc4c4ccccc43)CC(c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)=C2)c2ccccc12.
What is the InChIKey of 9-[3-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-1-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]carbazole?
The InChIKey is VUGWFLUQSNZZIA-PXNMLYILSA-N. The full InChI is InChI=1S/C44H43BN2O2/c1-8-16-38-34(9-2)35-17-10-13-20-39(35)46(38)33-27-31(30-23-25-32(26-24-30)45-48-42(3,4)43(5,6)49-45)28-44(7,29-33)47-40-21-14-11-18-36(40)37-19-12-15-22-41(37)47/h8-27,29H,2,28H2,1,3-7H3/b16-8-.
What are the key properties of 9-[3-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-1-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]carbazole?
9-[3-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-1-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]carbazole has a molecular weight of 642.65 g/mol, XLogP of 10.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]-1-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclohexa-2,4-dien-1-yl]carbazole is sourced from PubChem (CID 89232618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).