4-carbazol-9-yl-7-phenyl-2-(9-phenylcarbazol-3-yl)-8-pyridin-2-yl-[1]benzofuro[3,2-d]pyrimidine

C51H31N5O — CID 137433924

IUPAC4-carbazol-9-yl-7-phenyl-2-(9-phenylcarbazol-3-yl)-8-pyridin-2-yl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2cc3oc4c(-n5c6ccccc6c6ccccc65)nc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)nc4c3cc2-c2ccccn2)cc1
InChIInChI=1S/C51H31N5O/c1-3-15-32(16-4-1)38-31-47-41(30-39(38)42-22-13-14-28-52-42)48-49(57-47)51(56-44-24-11-7-19-35(44)36-20-8-12-25-45(36)56)54-50(53-48)33-26-27-46-40(29-33)37-21-9-10-23-43(37)55(46)34-17-5-2-6-18-34/h1-31H
InChIKeyOAPHYGVQZMDQIX-UHFFFAOYSA-N
MW729.84 g/mol
LogP12.97
Rot. Bonds5

About 4-carbazol-9-yl-7-phenyl-2-(9-phenylcarbazol-3-yl)-8-pyridin-2-yl-[1]benzofuro[3,2-d]pyrimidine

4-carbazol-9-yl-7-phenyl-2-(9-phenylcarbazol-3-yl)-8-pyridin-2-yl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 137433924) has the molecular formula C51H31N5O and a molecular weight of 729.84 g/mol. Its IUPAC name is 4-carbazol-9-yl-7-phenyl-2-(9-phenylcarbazol-3-yl)-8-pyridin-2-yl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-carbazol-9-yl-7-phenyl-2-(9-phenylcarbazol-3-yl)-8-pyridin-2-yl-[1]benzofuro[3,2-d]pyrimidine
PubChem CID137433924
Molecular FormulaC51H31N5O
Molecular Weight729.84 g/mol
Exact Mass729.25
IUPAC Name4-carbazol-9-yl-7-phenyl-2-(9-phenylcarbazol-3-yl)-8-pyridin-2-yl-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2cc3oc4c(-n5c6ccccc6c6ccccc65)nc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)nc4c3cc2-c2ccccn2)cc1
InChIInChI=1S/C51H31N5O/c1-3-15-32(16-4-1)38-31-47-41(30-39(38)42-22-13-14-28-52-42)48-49(57-47)51(56-44-24-11-7-19-35(44)36-20-8-12-25-45(36)56)54-50(53-48)33-26-27-46-40(29-33)37-21-9-10-23-43(37)55(46)34-17-5-2-6-18-34/h1-31H
InChIKeyOAPHYGVQZMDQIX-UHFFFAOYSA-N
XLogP12.97
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.84
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-carbazol-9-yl-7-phenyl-2-(9-phenylcarbazol-3-yl)-8-pyridin-2-yl-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-carbazol-9-yl-7-phenyl-2-(9-phenylcarbazol-3-yl)-8-pyridin-2-yl-[1]benzofuro[3,2-d]pyrimidine (CID 137433924) is 4-carbazol-9-yl-7-phenyl-2-(9-phenylcarbazol-3-yl)-8-pyridin-2-yl-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-carbazol-9-yl-7-phenyl-2-(9-phenylcarbazol-3-yl)-8-pyridin-2-yl-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-carbazol-9-yl-7-phenyl-2-(9-phenylcarbazol-3-yl)-8-pyridin-2-yl-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2cc3oc4c(-n5c6ccccc6c6ccccc65)nc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)nc4c3cc2-c2ccccn2)cc1.
What is the InChIKey of 4-carbazol-9-yl-7-phenyl-2-(9-phenylcarbazol-3-yl)-8-pyridin-2-yl-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is OAPHYGVQZMDQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N5O/c1-3-15-32(16-4-1)38-31-47-41(30-39(38)42-22-13-14-28-52-42)48-49(57-47)51(56-44-24-11-7-19-35(44)36-20-8-12-25-45(36)56)54-50(53-48)33-26-27-46-40(29-33)37-21-9-10-23-43(37)55(46)34-17-5-2-6-18-34/h1-31H.
What are the key properties of 4-carbazol-9-yl-7-phenyl-2-(9-phenylcarbazol-3-yl)-8-pyridin-2-yl-[1]benzofuro[3,2-d]pyrimidine?
4-carbazol-9-yl-7-phenyl-2-(9-phenylcarbazol-3-yl)-8-pyridin-2-yl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 729.84 g/mol, XLogP of 12.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbazol-9-yl-7-phenyl-2-(9-phenylcarbazol-3-yl)-8-pyridin-2-yl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 137433924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).