2-fluoro-4-phenyl-8-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine

C46H27FN4O — CID 134393758

IUPAC2-fluoro-4-phenyl-8-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESFc1nc(-c2ccccc2)c2oc3ccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)cc3c2n1
InChIInChI=1S/C46H27FN4O/c47-46-48-43(28-11-3-1-4-12-28)45-44(49-46)37-27-32(21-24-42(37)52-45)51-39-18-10-8-16-34(39)36-26-30(20-23-41(36)51)29-19-22-40-35(25-29)33-15-7-9-17-38(33)50(40)31-13-5-2-6-14-31/h1-27H
InChIKeyJVGDOAQNZFADRY-UHFFFAOYSA-N
MW670.75 g/mol
LogP12.04
Rot. Bonds4

About 2-fluoro-4-phenyl-8-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine

2-fluoro-4-phenyl-8-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 134393758) has the molecular formula C46H27FN4O and a molecular weight of 670.75 g/mol. Its IUPAC name is 2-fluoro-4-phenyl-8-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-fluoro-4-phenyl-8-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine
PubChem CID134393758
Molecular FormulaC46H27FN4O
Molecular Weight670.75 g/mol
Exact Mass670.22
IUPAC Name2-fluoro-4-phenyl-8-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine
SMILESFc1nc(-c2ccccc2)c2oc3ccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)cc3c2n1
InChIInChI=1S/C46H27FN4O/c47-46-48-43(28-11-3-1-4-12-28)45-44(49-46)37-27-32(21-24-42(37)52-45)51-39-18-10-8-16-34(39)36-26-30(20-23-41(36)51)29-19-22-40-35(25-29)33-15-7-9-17-38(33)50(40)31-13-5-2-6-14-31/h1-27H
InChIKeyJVGDOAQNZFADRY-UHFFFAOYSA-N
XLogP12.04
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.75
LogP ≤ 512.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-phenyl-8-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-fluoro-4-phenyl-8-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine (CID 134393758) is 2-fluoro-4-phenyl-8-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-fluoro-4-phenyl-8-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-fluoro-4-phenyl-8-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine is Fc1nc(-c2ccccc2)c2oc3ccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)cc3c2n1.
What is the InChIKey of 2-fluoro-4-phenyl-8-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is JVGDOAQNZFADRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27FN4O/c47-46-48-43(28-11-3-1-4-12-28)45-44(49-46)37-27-32(21-24-42(37)52-45)51-39-18-10-8-16-34(39)36-26-30(20-23-41(36)51)29-19-22-40-35(25-29)33-15-7-9-17-38(33)50(40)31-13-5-2-6-14-31/h1-27H.
What are the key properties of 2-fluoro-4-phenyl-8-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine?
2-fluoro-4-phenyl-8-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 670.75 g/mol, XLogP of 12.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-phenyl-8-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 134393758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).