2-[3-bromo-5-[3-[(E)-prop-1-enyl]naphtho[1,2-b][1]benzofuran-9-yl]phenyl]-9-(4-fluorophenyl)carbazole

C43H27BrFNO — CID 122666193

IUPAC2-[3-bromo-5-[3-[(E)-prop-1-enyl]naphtho[1,2-b][1]benzofuran-9-yl]phenyl]-9-(4-fluorophenyl)carbazole
SMILESC/C=C/c1ccc2c(ccc3c4ccc(-c5cc(Br)cc(-c6ccc7c8ccccc8n(-c8ccc(F)cc8)c7c6)c5)cc4oc23)c1
InChIInChI=1S/C43H27BrFNO/c1-2-5-26-8-16-35-29(20-26)11-19-39-38-18-10-28(25-42(38)47-43(35)39)31-21-30(22-32(44)23-31)27-9-17-37-36-6-3-4-7-40(36)46(41(37)24-27)34-14-12-33(45)13-15-34/h2-25H,1H3/b5-2+
InChIKeyPUTHKGBHYYFUKS-GORDUTHDSA-N
MW672.60 g/mol
LogP13.10
Rot. Bonds4

About 2-[3-bromo-5-[3-[(E)-prop-1-enyl]naphtho[1,2-b][1]benzofuran-9-yl]phenyl]-9-(4-fluorophenyl)carbazole

2-[3-bromo-5-[3-[(E)-prop-1-enyl]naphtho[1,2-b][1]benzofuran-9-yl]phenyl]-9-(4-fluorophenyl)carbazole (PubChem CID 122666193) has the molecular formula C43H27BrFNO and a molecular weight of 672.60 g/mol. Its IUPAC name is 2-[3-bromo-5-[3-[(E)-prop-1-enyl]naphtho[1,2-b][1]benzofuran-9-yl]phenyl]-9-(4-fluorophenyl)carbazole.

Molecular Properties

Compound Name2-[3-bromo-5-[3-[(E)-prop-1-enyl]naphtho[1,2-b][1]benzofuran-9-yl]phenyl]-9-(4-fluorophenyl)carbazole
PubChem CID122666193
Molecular FormulaC43H27BrFNO
Molecular Weight672.60 g/mol
Exact Mass671.13
IUPAC Name2-[3-bromo-5-[3-[(E)-prop-1-enyl]naphtho[1,2-b][1]benzofuran-9-yl]phenyl]-9-(4-fluorophenyl)carbazole
SMILESC/C=C/c1ccc2c(ccc3c4ccc(-c5cc(Br)cc(-c6ccc7c8ccccc8n(-c8ccc(F)cc8)c7c6)c5)cc4oc23)c1
InChIInChI=1S/C43H27BrFNO/c1-2-5-26-8-16-35-29(20-26)11-19-39-38-18-10-28(25-42(38)47-43(35)39)31-21-30(22-32(44)23-31)27-9-17-37-36-6-3-4-7-40(36)46(41(37)24-27)34-14-12-33(45)13-15-34/h2-25H,1H3/b5-2+
InChIKeyPUTHKGBHYYFUKS-GORDUTHDSA-N
XLogP13.10
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.60
LogP ≤ 513.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-[3-[(E)-prop-1-enyl]naphtho[1,2-b][1]benzofuran-9-yl]phenyl]-9-(4-fluorophenyl)carbazole?
The IUPAC name of 2-[3-bromo-5-[3-[(E)-prop-1-enyl]naphtho[1,2-b][1]benzofuran-9-yl]phenyl]-9-(4-fluorophenyl)carbazole (CID 122666193) is 2-[3-bromo-5-[3-[(E)-prop-1-enyl]naphtho[1,2-b][1]benzofuran-9-yl]phenyl]-9-(4-fluorophenyl)carbazole.
What is the SMILES notation for 2-[3-bromo-5-[3-[(E)-prop-1-enyl]naphtho[1,2-b][1]benzofuran-9-yl]phenyl]-9-(4-fluorophenyl)carbazole?
The canonical SMILES for 2-[3-bromo-5-[3-[(E)-prop-1-enyl]naphtho[1,2-b][1]benzofuran-9-yl]phenyl]-9-(4-fluorophenyl)carbazole is C/C=C/c1ccc2c(ccc3c4ccc(-c5cc(Br)cc(-c6ccc7c8ccccc8n(-c8ccc(F)cc8)c7c6)c5)cc4oc23)c1.
What is the InChIKey of 2-[3-bromo-5-[3-[(E)-prop-1-enyl]naphtho[1,2-b][1]benzofuran-9-yl]phenyl]-9-(4-fluorophenyl)carbazole?
The InChIKey is PUTHKGBHYYFUKS-GORDUTHDSA-N. The full InChI is InChI=1S/C43H27BrFNO/c1-2-5-26-8-16-35-29(20-26)11-19-39-38-18-10-28(25-42(38)47-43(35)39)31-21-30(22-32(44)23-31)27-9-17-37-36-6-3-4-7-40(36)46(41(37)24-27)34-14-12-33(45)13-15-34/h2-25H,1H3/b5-2+.
What are the key properties of 2-[3-bromo-5-[3-[(E)-prop-1-enyl]naphtho[1,2-b][1]benzofuran-9-yl]phenyl]-9-(4-fluorophenyl)carbazole?
2-[3-bromo-5-[3-[(E)-prop-1-enyl]naphtho[1,2-b][1]benzofuran-9-yl]phenyl]-9-(4-fluorophenyl)carbazole has a molecular weight of 672.60 g/mol, XLogP of 13.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-[3-[(E)-prop-1-enyl]naphtho[1,2-b][1]benzofuran-9-yl]phenyl]-9-(4-fluorophenyl)carbazole is sourced from PubChem (CID 122666193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).