3-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylfuro[2,3-a]carbazol-10-yl]phenyl]pyridine-4-carbonitrile

C31H21N3O — CID 146542844

IUPAC3-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylfuro[2,3-a]carbazol-10-yl]phenyl]pyridine-4-carbonitrile
SMILESC=C/C=C\c1oc2c(ccc3c4ccccc4n(-c4cccc(-c5cnccc5C#N)c4)c32)c1C
InChIInChI=1S/C31H21N3O/c1-3-4-12-29-20(2)24-13-14-26-25-10-5-6-11-28(25)34(30(26)31(24)35-29)23-9-7-8-21(17-23)27-19-33-16-15-22(27)18-32/h3-17,19H,1H2,2H3/b12-4-
InChIKeyLKEXVBVTOHYRQW-QCDXTXTGSA-N
MW451.53 g/mol
LogP7.97
Rot. Bonds4

About 3-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylfuro[2,3-a]carbazol-10-yl]phenyl]pyridine-4-carbonitrile

3-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylfuro[2,3-a]carbazol-10-yl]phenyl]pyridine-4-carbonitrile (PubChem CID 146542844) has the molecular formula C31H21N3O and a molecular weight of 451.53 g/mol. Its IUPAC name is 3-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylfuro[2,3-a]carbazol-10-yl]phenyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylfuro[2,3-a]carbazol-10-yl]phenyl]pyridine-4-carbonitrile
PubChem CID146542844
Molecular FormulaC31H21N3O
Molecular Weight451.53 g/mol
Exact Mass451.17
IUPAC Name3-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylfuro[2,3-a]carbazol-10-yl]phenyl]pyridine-4-carbonitrile
SMILESC=C/C=C\c1oc2c(ccc3c4ccccc4n(-c4cccc(-c5cnccc5C#N)c4)c32)c1C
InChIInChI=1S/C31H21N3O/c1-3-4-12-29-20(2)24-13-14-26-25-10-5-6-11-28(25)34(30(26)31(24)35-29)23-9-7-8-21(17-23)27-19-33-16-15-22(27)18-32/h3-17,19H,1H2,2H3/b12-4-
InChIKeyLKEXVBVTOHYRQW-QCDXTXTGSA-N
XLogP7.97
TPSA54.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]pyridine-4-carbonitrile
CID 146543110
3-[4-(3-carbazol-9-ylphenyl)phenyl]pyridine-4-carbonitrile
CID 146543439
3-[3-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-4-carbonitrile
CID 146542904
9-[3-[2-(4-cyano-3-pyridinyl)phenyl]phenyl]carbazole-3-carbonitrile
CID 146542671
4-[3-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-3-carbonitrile
CID 146543067
9-[3-cyano-5-[3-(20-oxa-3,6-diazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-3-yl)phenyl]phenyl]carbazole-3-carbonitrile
CID 139574947
4-[3-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]pyridine-3-carbonitrile
CID 146543545
19-[(1Z)-buta-1,3-dienyl]-18-methyl-20-phenyl-3-[4-[4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-23-oxa-3,20-diazahexacyclo[11.10.0.02,10.04,9.014,22.017,21]tricosa-1(13),2(10),4,6,8,11,14(22),15,17(21),18-decaene
CID 166949472
9-[3-[5-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylindol-1-yl]phenyl]-3-pyridinyl]phenyl]carbazole
CID 167161151
4-(1-phenylcarbazol-9-yl)-2-pyridin-4-ylbenzonitrile
CID 138566326
2-[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-4-carbazol-9-yl-5-isocyanobenzonitrile
CID 140794102
12-[3-[2,6-bis[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 126630911

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylfuro[2,3-a]carbazol-10-yl]phenyl]pyridine-4-carbonitrile?
The IUPAC name of 3-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylfuro[2,3-a]carbazol-10-yl]phenyl]pyridine-4-carbonitrile (CID 146542844) is 3-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylfuro[2,3-a]carbazol-10-yl]phenyl]pyridine-4-carbonitrile.
What is the SMILES notation for 3-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylfuro[2,3-a]carbazol-10-yl]phenyl]pyridine-4-carbonitrile?
The canonical SMILES for 3-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylfuro[2,3-a]carbazol-10-yl]phenyl]pyridine-4-carbonitrile is C=C/C=C\c1oc2c(ccc3c4ccccc4n(-c4cccc(-c5cnccc5C#N)c4)c32)c1C.
What is the InChIKey of 3-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylfuro[2,3-a]carbazol-10-yl]phenyl]pyridine-4-carbonitrile?
The InChIKey is LKEXVBVTOHYRQW-QCDXTXTGSA-N. The full InChI is InChI=1S/C31H21N3O/c1-3-4-12-29-20(2)24-13-14-26-25-10-5-6-11-28(25)34(30(26)31(24)35-29)23-9-7-8-21(17-23)27-19-33-16-15-22(27)18-32/h3-17,19H,1H2,2H3/b12-4-.
What are the key properties of 3-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylfuro[2,3-a]carbazol-10-yl]phenyl]pyridine-4-carbonitrile?
3-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylfuro[2,3-a]carbazol-10-yl]phenyl]pyridine-4-carbonitrile has a molecular weight of 451.53 g/mol, XLogP of 7.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[(1Z)-buta-1,3-dienyl]-3-methylfuro[2,3-a]carbazol-10-yl]phenyl]pyridine-4-carbonitrile is sourced from PubChem (CID 146542844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).