5-[2-amino-6-cyano-3,5-bis(6-cyano-3-pyridinyl)-4-(3-phenoxazin-10-ylcarbazol-9-yl)phenyl]pyridine-2-carbonitrile

C49H26N10O — CID 118058931

IUPAC5-[2-amino-6-cyano-3,5-bis(6-cyano-3-pyridinyl)-4-(3-phenoxazin-10-ylcarbazol-9-yl)phenyl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(-c2c(N)c(-c3ccc(C#N)nc3)c(-n3c4ccccc4c4cc(N5c6ccccc6Oc6ccccc65)ccc43)c(-c3ccc(C#N)nc3)c2C#N)cn1
InChIInChI=1S/C49H26N10O/c50-22-32-16-13-29(26-55-32)45-38(25-53)46(30-14-17-33(23-51)56-27-30)49(47(48(45)54)31-15-18-34(24-52)57-28-31)59-39-8-2-1-7-36(39)37-21-35(19-20-40(37)59)58-41-9-3-5-11-43(41)60-44-12-6-4-10-42(44)58/h1-21,26-28H,54H2
InChIKeyGKMNWHTXKAULRU-UHFFFAOYSA-N
MW770.82 g/mol
LogP10.61
Rot. Bonds5

About 5-[2-amino-6-cyano-3,5-bis(6-cyano-3-pyridinyl)-4-(3-phenoxazin-10-ylcarbazol-9-yl)phenyl]pyridine-2-carbonitrile

5-[2-amino-6-cyano-3,5-bis(6-cyano-3-pyridinyl)-4-(3-phenoxazin-10-ylcarbazol-9-yl)phenyl]pyridine-2-carbonitrile (PubChem CID 118058931) has the molecular formula C49H26N10O and a molecular weight of 770.82 g/mol. Its IUPAC name is 5-[2-amino-6-cyano-3,5-bis(6-cyano-3-pyridinyl)-4-(3-phenoxazin-10-ylcarbazol-9-yl)phenyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[2-amino-6-cyano-3,5-bis(6-cyano-3-pyridinyl)-4-(3-phenoxazin-10-ylcarbazol-9-yl)phenyl]pyridine-2-carbonitrile
PubChem CID118058931
Molecular FormulaC49H26N10O
Molecular Weight770.82 g/mol
Exact Mass770.23
IUPAC Name5-[2-amino-6-cyano-3,5-bis(6-cyano-3-pyridinyl)-4-(3-phenoxazin-10-ylcarbazol-9-yl)phenyl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(-c2c(N)c(-c3ccc(C#N)nc3)c(-n3c4ccccc4c4cc(N5c6ccccc6Oc6ccccc65)ccc43)c(-c3ccc(C#N)nc3)c2C#N)cn1
InChIInChI=1S/C49H26N10O/c50-22-32-16-13-29(26-55-32)45-38(25-53)46(30-14-17-33(23-51)56-27-30)49(47(48(45)54)31-15-18-34(24-52)57-28-31)59-39-8-2-1-7-36(39)37-21-35(19-20-40(37)59)58-41-9-3-5-11-43(41)60-44-12-6-4-10-42(44)58/h1-21,26-28H,54H2
InChIKeyGKMNWHTXKAULRU-UHFFFAOYSA-N
XLogP10.61
TPSA177.25 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.82
LogP ≤ 510.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-amino-6-cyano-3,5-bis(6-cyano-3-pyridinyl)-4-(3-phenoxazin-10-ylcarbazol-9-yl)phenyl]pyridine-2-carbonitrile?
The IUPAC name of 5-[2-amino-6-cyano-3,5-bis(6-cyano-3-pyridinyl)-4-(3-phenoxazin-10-ylcarbazol-9-yl)phenyl]pyridine-2-carbonitrile (CID 118058931) is 5-[2-amino-6-cyano-3,5-bis(6-cyano-3-pyridinyl)-4-(3-phenoxazin-10-ylcarbazol-9-yl)phenyl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[2-amino-6-cyano-3,5-bis(6-cyano-3-pyridinyl)-4-(3-phenoxazin-10-ylcarbazol-9-yl)phenyl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[2-amino-6-cyano-3,5-bis(6-cyano-3-pyridinyl)-4-(3-phenoxazin-10-ylcarbazol-9-yl)phenyl]pyridine-2-carbonitrile is N#Cc1ccc(-c2c(N)c(-c3ccc(C#N)nc3)c(-n3c4ccccc4c4cc(N5c6ccccc6Oc6ccccc65)ccc43)c(-c3ccc(C#N)nc3)c2C#N)cn1.
What is the InChIKey of 5-[2-amino-6-cyano-3,5-bis(6-cyano-3-pyridinyl)-4-(3-phenoxazin-10-ylcarbazol-9-yl)phenyl]pyridine-2-carbonitrile?
The InChIKey is GKMNWHTXKAULRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H26N10O/c50-22-32-16-13-29(26-55-32)45-38(25-53)46(30-14-17-33(23-51)56-27-30)49(47(48(45)54)31-15-18-34(24-52)57-28-31)59-39-8-2-1-7-36(39)37-21-35(19-20-40(37)59)58-41-9-3-5-11-43(41)60-44-12-6-4-10-42(44)58/h1-21,26-28H,54H2.
What are the key properties of 5-[2-amino-6-cyano-3,5-bis(6-cyano-3-pyridinyl)-4-(3-phenoxazin-10-ylcarbazol-9-yl)phenyl]pyridine-2-carbonitrile?
5-[2-amino-6-cyano-3,5-bis(6-cyano-3-pyridinyl)-4-(3-phenoxazin-10-ylcarbazol-9-yl)phenyl]pyridine-2-carbonitrile has a molecular weight of 770.82 g/mol, XLogP of 10.61, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-amino-6-cyano-3,5-bis(6-cyano-3-pyridinyl)-4-(3-phenoxazin-10-ylcarbazol-9-yl)phenyl]pyridine-2-carbonitrile is sourced from PubChem (CID 118058931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).