2-(4-benzo[c]carbazol-7-ylnaphthalen-1-yl)-5-naphthalen-2-yl-1,2-dihydro-[1]benzofuro[3,2-e][1,3]benzoxazole

C49H30N2O2 — CID 167454438

IUPAC2-(4-benzo[c]carbazol-7-ylnaphthalen-1-yl)-5-naphthalen-2-yl-1,2-dihydro-[1]benzofuro[3,2-e][1,3]benzoxazole
SMILESc1ccc2cc(-c3cc4c(c5c3oc3ccccc35)NC(c3ccc(-n5c6ccccc6c6c7ccccc7ccc65)c5ccccc35)O4)ccc2c1
InChIInChI=1S/C49H30N2O2/c1-2-13-31-27-32(22-21-29(31)11-1)39-28-44-47(46-38-18-8-10-20-43(38)52-48(39)46)50-49(53-44)36-24-26-41(35-16-6-5-15-34(35)36)51-40-19-9-7-17-37(40)45-33-14-4-3-12-30(33)23-25-42(45)51/h1-28,49-50H
InChIKeyKDAYXDSVFJLKDD-UHFFFAOYSA-N
MW678.79 g/mol
LogP13.31
Rot. Bonds3

About 2-(4-benzo[c]carbazol-7-ylnaphthalen-1-yl)-5-naphthalen-2-yl-1,2-dihydro-[1]benzofuro[3,2-e][1,3]benzoxazole

2-(4-benzo[c]carbazol-7-ylnaphthalen-1-yl)-5-naphthalen-2-yl-1,2-dihydro-[1]benzofuro[3,2-e][1,3]benzoxazole (PubChem CID 167454438) has the molecular formula C49H30N2O2 and a molecular weight of 678.79 g/mol. Its IUPAC name is 2-(4-benzo[c]carbazol-7-ylnaphthalen-1-yl)-5-naphthalen-2-yl-1,2-dihydro-[1]benzofuro[3,2-e][1,3]benzoxazole.

Molecular Properties

Compound Name2-(4-benzo[c]carbazol-7-ylnaphthalen-1-yl)-5-naphthalen-2-yl-1,2-dihydro-[1]benzofuro[3,2-e][1,3]benzoxazole
PubChem CID167454438
Molecular FormulaC49H30N2O2
Molecular Weight678.79 g/mol
Exact Mass678.23
IUPAC Name2-(4-benzo[c]carbazol-7-ylnaphthalen-1-yl)-5-naphthalen-2-yl-1,2-dihydro-[1]benzofuro[3,2-e][1,3]benzoxazole
SMILESc1ccc2cc(-c3cc4c(c5c3oc3ccccc35)NC(c3ccc(-n5c6ccccc6c6c7ccccc7ccc65)c5ccccc35)O4)ccc2c1
InChIInChI=1S/C49H30N2O2/c1-2-13-31-27-32(22-21-29(31)11-1)39-28-44-47(46-38-18-8-10-20-43(38)52-48(39)46)50-49(53-44)36-24-26-41(35-16-6-5-15-34(35)36)51-40-19-9-7-17-37(40)45-33-14-4-3-12-30(33)23-25-42(45)51/h1-28,49-50H
InChIKeyKDAYXDSVFJLKDD-UHFFFAOYSA-N
XLogP13.31
TPSA39.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.79
LogP ≤ 513.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzo[c]carbazol-7-ylnaphthalen-1-yl)-5-naphthalen-2-yl-1,2-dihydro-[1]benzofuro[3,2-e][1,3]benzoxazole?
The IUPAC name of 2-(4-benzo[c]carbazol-7-ylnaphthalen-1-yl)-5-naphthalen-2-yl-1,2-dihydro-[1]benzofuro[3,2-e][1,3]benzoxazole (CID 167454438) is 2-(4-benzo[c]carbazol-7-ylnaphthalen-1-yl)-5-naphthalen-2-yl-1,2-dihydro-[1]benzofuro[3,2-e][1,3]benzoxazole.
What is the SMILES notation for 2-(4-benzo[c]carbazol-7-ylnaphthalen-1-yl)-5-naphthalen-2-yl-1,2-dihydro-[1]benzofuro[3,2-e][1,3]benzoxazole?
The canonical SMILES for 2-(4-benzo[c]carbazol-7-ylnaphthalen-1-yl)-5-naphthalen-2-yl-1,2-dihydro-[1]benzofuro[3,2-e][1,3]benzoxazole is c1ccc2cc(-c3cc4c(c5c3oc3ccccc35)NC(c3ccc(-n5c6ccccc6c6c7ccccc7ccc65)c5ccccc35)O4)ccc2c1.
What is the InChIKey of 2-(4-benzo[c]carbazol-7-ylnaphthalen-1-yl)-5-naphthalen-2-yl-1,2-dihydro-[1]benzofuro[3,2-e][1,3]benzoxazole?
The InChIKey is KDAYXDSVFJLKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N2O2/c1-2-13-31-27-32(22-21-29(31)11-1)39-28-44-47(46-38-18-8-10-20-43(38)52-48(39)46)50-49(53-44)36-24-26-41(35-16-6-5-15-34(35)36)51-40-19-9-7-17-37(40)45-33-14-4-3-12-30(33)23-25-42(45)51/h1-28,49-50H.
What are the key properties of 2-(4-benzo[c]carbazol-7-ylnaphthalen-1-yl)-5-naphthalen-2-yl-1,2-dihydro-[1]benzofuro[3,2-e][1,3]benzoxazole?
2-(4-benzo[c]carbazol-7-ylnaphthalen-1-yl)-5-naphthalen-2-yl-1,2-dihydro-[1]benzofuro[3,2-e][1,3]benzoxazole has a molecular weight of 678.79 g/mol, XLogP of 13.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzo[c]carbazol-7-ylnaphthalen-1-yl)-5-naphthalen-2-yl-1,2-dihydro-[1]benzofuro[3,2-e][1,3]benzoxazole is sourced from PubChem (CID 167454438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).