2-[3-[6-[3-(1,3-benzoxazol-2-yl)phenyl]-9-(4-methylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole

C45H29N3O2 — CID 56646663

IUPAC2-[3-[6-[3-(1,3-benzoxazol-2-yl)phenyl]-9-(4-methylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole
SMILESCc1ccc(-n2c3ccc(-c4cccc(-c5nc6ccccc6o5)c4)cc3c3cc(-c4cccc(-c5nc6ccccc6o5)c4)ccc32)cc1
InChIInChI=1S/C45H29N3O2/c1-28-16-20-35(21-17-28)48-40-22-18-31(29-8-6-10-33(24-29)44-46-38-12-2-4-14-42(38)49-44)26-36(40)37-27-32(19-23-41(37)48)30-9-7-11-34(25-30)45-47-39-13-3-5-15-43(39)50-45/h2-27H,1H3
InChIKeyHOLYBDKISLPSHP-UHFFFAOYSA-N
MW643.75 g/mol
LogP12.04
Rot. Bonds5

About 2-[3-[6-[3-(1,3-benzoxazol-2-yl)phenyl]-9-(4-methylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole

2-[3-[6-[3-(1,3-benzoxazol-2-yl)phenyl]-9-(4-methylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole (PubChem CID 56646663) has the molecular formula C45H29N3O2 and a molecular weight of 643.75 g/mol. Its IUPAC name is 2-[3-[6-[3-(1,3-benzoxazol-2-yl)phenyl]-9-(4-methylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-[6-[3-(1,3-benzoxazol-2-yl)phenyl]-9-(4-methylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole
PubChem CID56646663
Molecular FormulaC45H29N3O2
Molecular Weight643.75 g/mol
Exact Mass643.23
IUPAC Name2-[3-[6-[3-(1,3-benzoxazol-2-yl)phenyl]-9-(4-methylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole
SMILESCc1ccc(-n2c3ccc(-c4cccc(-c5nc6ccccc6o5)c4)cc3c3cc(-c4cccc(-c5nc6ccccc6o5)c4)ccc32)cc1
InChIInChI=1S/C45H29N3O2/c1-28-16-20-35(21-17-28)48-40-22-18-31(29-8-6-10-33(24-29)44-46-38-12-2-4-14-42(38)49-44)26-36(40)37-27-32(19-23-41(37)48)30-9-7-11-34(25-30)45-47-39-13-3-5-15-43(39)50-45/h2-27H,1H3
InChIKeyHOLYBDKISLPSHP-UHFFFAOYSA-N
XLogP12.04
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.75
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-[3-[6-[3-(1,3-benzoxazol-2-yl)phenyl]-9-(4-methylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[3-[6-[3-(1,3-benzoxazol-2-yl)phenyl]-9-(4-methylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole (CID 56646663) is 2-[3-[6-[3-(1,3-benzoxazol-2-yl)phenyl]-9-(4-methylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-[6-[3-(1,3-benzoxazol-2-yl)phenyl]-9-(4-methylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-[6-[3-(1,3-benzoxazol-2-yl)phenyl]-9-(4-methylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole is Cc1ccc(-n2c3ccc(-c4cccc(-c5nc6ccccc6o5)c4)cc3c3cc(-c4cccc(-c5nc6ccccc6o5)c4)ccc32)cc1.
What is the InChIKey of 2-[3-[6-[3-(1,3-benzoxazol-2-yl)phenyl]-9-(4-methylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole?
The InChIKey is HOLYBDKISLPSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3O2/c1-28-16-20-35(21-17-28)48-40-22-18-31(29-8-6-10-33(24-29)44-46-38-12-2-4-14-42(38)49-44)26-36(40)37-27-32(19-23-41(37)48)30-9-7-11-34(25-30)45-47-39-13-3-5-15-43(39)50-45/h2-27H,1H3.
What are the key properties of 2-[3-[6-[3-(1,3-benzoxazol-2-yl)phenyl]-9-(4-methylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole?
2-[3-[6-[3-(1,3-benzoxazol-2-yl)phenyl]-9-(4-methylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole has a molecular weight of 643.75 g/mol, XLogP of 12.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-[3-(1,3-benzoxazol-2-yl)phenyl]-9-(4-methylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 56646663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).