6-[4-(4,6-dipyridin-4-yl-2-pyridinyl)cyclohexa-1,5-dien-1-yl]-2-phenyl-2,3,4,5,7,8-hexahydro-[1,3]oxazolo[4,5-c]carbazole

C40H33N5O — CID 134390931

IUPAC6-[4-(4,6-dipyridin-4-yl-2-pyridinyl)cyclohexa-1,5-dien-1-yl]-2-phenyl-2,3,4,5,7,8-hexahydro-[1,3]oxazolo[4,5-c]carbazole
SMILESC1=Cc2c3c(n(C4=CCC(c5cc(-c6ccncc6)cc(-c6ccncc6)n5)C=C4)c2CC1)CCC1=C3OC(c2ccccc2)N1
InChIInChI=1S/C40H33N5O/c1-2-6-29(7-3-1)40-44-33-14-15-37-38(39(33)46-40)32-8-4-5-9-36(32)45(37)31-12-10-27(11-13-31)34-24-30(26-16-20-41-21-17-26)25-35(43-34)28-18-22-42-23-19-28/h1-4,6-8,10,12-13,16-25,27,40,44H,5,9,11,14-15H2
InChIKeyADFDJFSHECSAAA-UHFFFAOYSA-N
MW599.74 g/mol
LogP8.48
Rot. Bonds5

About 6-[4-(4,6-dipyridin-4-yl-2-pyridinyl)cyclohexa-1,5-dien-1-yl]-2-phenyl-2,3,4,5,7,8-hexahydro-[1,3]oxazolo[4,5-c]carbazole

6-[4-(4,6-dipyridin-4-yl-2-pyridinyl)cyclohexa-1,5-dien-1-yl]-2-phenyl-2,3,4,5,7,8-hexahydro-[1,3]oxazolo[4,5-c]carbazole (PubChem CID 134390931) has the molecular formula C40H33N5O and a molecular weight of 599.74 g/mol. Its IUPAC name is 6-[4-(4,6-dipyridin-4-yl-2-pyridinyl)cyclohexa-1,5-dien-1-yl]-2-phenyl-2,3,4,5,7,8-hexahydro-[1,3]oxazolo[4,5-c]carbazole.

Molecular Properties

Compound Name6-[4-(4,6-dipyridin-4-yl-2-pyridinyl)cyclohexa-1,5-dien-1-yl]-2-phenyl-2,3,4,5,7,8-hexahydro-[1,3]oxazolo[4,5-c]carbazole
PubChem CID134390931
Molecular FormulaC40H33N5O
Molecular Weight599.74 g/mol
Exact Mass599.27
IUPAC Name6-[4-(4,6-dipyridin-4-yl-2-pyridinyl)cyclohexa-1,5-dien-1-yl]-2-phenyl-2,3,4,5,7,8-hexahydro-[1,3]oxazolo[4,5-c]carbazole
SMILESC1=Cc2c3c(n(C4=CCC(c5cc(-c6ccncc6)cc(-c6ccncc6)n5)C=C4)c2CC1)CCC1=C3OC(c2ccccc2)N1
InChIInChI=1S/C40H33N5O/c1-2-6-29(7-3-1)40-44-33-14-15-37-38(39(33)46-40)32-8-4-5-9-36(32)45(37)31-12-10-27(11-13-31)34-24-30(26-16-20-41-21-17-26)25-35(43-34)28-18-22-42-23-19-28/h1-4,6-8,10,12-13,16-25,27,40,44H,5,9,11,14-15H2
InChIKeyADFDJFSHECSAAA-UHFFFAOYSA-N
XLogP8.48
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.74
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-[4-(4,6-dipyridin-4-yl-2-pyridinyl)cyclohexa-1,5-dien-1-yl]-2-phenyl-2,3,4,5,7,8-hexahydro-[1,3]oxazolo[4,5-c]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4,6-dipyridin-4-yl-2-pyridinyl)cyclohexa-1,5-dien-1-yl]-2-phenyl-2,3,4,5,7,8-hexahydro-[1,3]oxazolo[4,5-c]carbazole?
The IUPAC name of 6-[4-(4,6-dipyridin-4-yl-2-pyridinyl)cyclohexa-1,5-dien-1-yl]-2-phenyl-2,3,4,5,7,8-hexahydro-[1,3]oxazolo[4,5-c]carbazole (CID 134390931) is 6-[4-(4,6-dipyridin-4-yl-2-pyridinyl)cyclohexa-1,5-dien-1-yl]-2-phenyl-2,3,4,5,7,8-hexahydro-[1,3]oxazolo[4,5-c]carbazole.
What is the SMILES notation for 6-[4-(4,6-dipyridin-4-yl-2-pyridinyl)cyclohexa-1,5-dien-1-yl]-2-phenyl-2,3,4,5,7,8-hexahydro-[1,3]oxazolo[4,5-c]carbazole?
The canonical SMILES for 6-[4-(4,6-dipyridin-4-yl-2-pyridinyl)cyclohexa-1,5-dien-1-yl]-2-phenyl-2,3,4,5,7,8-hexahydro-[1,3]oxazolo[4,5-c]carbazole is C1=Cc2c3c(n(C4=CCC(c5cc(-c6ccncc6)cc(-c6ccncc6)n5)C=C4)c2CC1)CCC1=C3OC(c2ccccc2)N1.
What is the InChIKey of 6-[4-(4,6-dipyridin-4-yl-2-pyridinyl)cyclohexa-1,5-dien-1-yl]-2-phenyl-2,3,4,5,7,8-hexahydro-[1,3]oxazolo[4,5-c]carbazole?
The InChIKey is ADFDJFSHECSAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33N5O/c1-2-6-29(7-3-1)40-44-33-14-15-37-38(39(33)46-40)32-8-4-5-9-36(32)45(37)31-12-10-27(11-13-31)34-24-30(26-16-20-41-21-17-26)25-35(43-34)28-18-22-42-23-19-28/h1-4,6-8,10,12-13,16-25,27,40,44H,5,9,11,14-15H2.
What are the key properties of 6-[4-(4,6-dipyridin-4-yl-2-pyridinyl)cyclohexa-1,5-dien-1-yl]-2-phenyl-2,3,4,5,7,8-hexahydro-[1,3]oxazolo[4,5-c]carbazole?
6-[4-(4,6-dipyridin-4-yl-2-pyridinyl)cyclohexa-1,5-dien-1-yl]-2-phenyl-2,3,4,5,7,8-hexahydro-[1,3]oxazolo[4,5-c]carbazole has a molecular weight of 599.74 g/mol, XLogP of 8.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4,6-dipyridin-4-yl-2-pyridinyl)cyclohexa-1,5-dien-1-yl]-2-phenyl-2,3,4,5,7,8-hexahydro-[1,3]oxazolo[4,5-c]carbazole is sourced from PubChem (CID 134390931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).