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

C73H39N11O2 — CID 118050278

IUPAC5-[2-cyano-3,5-bis(6-cyano-3-pyridinyl)-4,6-bis(3-phenoxazin-10-ylcarbazol-9-yl)phenyl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(-c2c(C#N)c(-c3ccc(C#N)nc3)c(-n3c4ccccc4c4cc(N5c6ccccc6Oc6ccccc65)ccc43)c(-c3ccc(C#N)nc3)c2-n2c3ccccc3c3cc(N4c5ccccc5Oc5ccccc54)ccc32)cn1
InChIInChI=1S/C73H39N11O2/c74-37-47-28-25-44(41-78-47)69-56(40-77)70(45-26-29-48(38-75)79-42-45)73(84-58-16-4-2-14-53(58)55-36-51(32-34-60(55)84)82-63-19-7-11-23-67(63)86-68-24-12-8-20-64(68)82)71(46-27-30-49(39-76)80-43-46)72(69)83-57-15-3-1-13-52(57)54-35-50(31-33-59(54)83)81-61-17-5-9-21-65(61)85-66-22-10-6-18-62(66)81/h1-36,41-43H
InChIKeyIJGCGRWSYQQZEI-UHFFFAOYSA-N
MW1102.19 g/mol
LogP17.70
Rot. Bonds7

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

5-[2-cyano-3,5-bis(6-cyano-3-pyridinyl)-4,6-bis(3-phenoxazin-10-ylcarbazol-9-yl)phenyl]pyridine-2-carbonitrile (PubChem CID 118050278) has the molecular formula C73H39N11O2 and a molecular weight of 1102.19 g/mol. Its IUPAC name is 5-[2-cyano-3,5-bis(6-cyano-3-pyridinyl)-4,6-bis(3-phenoxazin-10-ylcarbazol-9-yl)phenyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[2-cyano-3,5-bis(6-cyano-3-pyridinyl)-4,6-bis(3-phenoxazin-10-ylcarbazol-9-yl)phenyl]pyridine-2-carbonitrile
PubChem CID118050278
Molecular FormulaC73H39N11O2
Molecular Weight1102.19 g/mol
Exact Mass1101.33
IUPAC Name5-[2-cyano-3,5-bis(6-cyano-3-pyridinyl)-4,6-bis(3-phenoxazin-10-ylcarbazol-9-yl)phenyl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(-c2c(C#N)c(-c3ccc(C#N)nc3)c(-n3c4ccccc4c4cc(N5c6ccccc6Oc6ccccc65)ccc43)c(-c3ccc(C#N)nc3)c2-n2c3ccccc3c3cc(N4c5ccccc5Oc5ccccc54)ccc32)cn1
InChIInChI=1S/C73H39N11O2/c74-37-47-28-25-44(41-78-47)69-56(40-77)70(45-26-29-48(38-75)79-42-45)73(84-58-16-4-2-14-53(58)55-36-51(32-34-60(55)84)82-63-19-7-11-23-67(63)86-68-24-12-8-20-64(68)82)71(46-27-30-49(39-76)80-43-46)72(69)83-57-15-3-1-13-52(57)54-35-50(31-33-59(54)83)81-61-17-5-9-21-65(61)85-66-22-10-6-18-62(66)81/h1-36,41-43H
InChIKeyIJGCGRWSYQQZEI-UHFFFAOYSA-N
XLogP17.70
TPSA168.63 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001102.19
LogP ≤ 517.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 5-[2-cyano-3,5-bis(6-cyano-3-pyridinyl)-4,6-bis(3-phenoxazin-10-ylcarbazol-9-yl)phenyl]pyridine-2-carbonitrile?
The IUPAC name of 5-[2-cyano-3,5-bis(6-cyano-3-pyridinyl)-4,6-bis(3-phenoxazin-10-ylcarbazol-9-yl)phenyl]pyridine-2-carbonitrile (CID 118050278) is 5-[2-cyano-3,5-bis(6-cyano-3-pyridinyl)-4,6-bis(3-phenoxazin-10-ylcarbazol-9-yl)phenyl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[2-cyano-3,5-bis(6-cyano-3-pyridinyl)-4,6-bis(3-phenoxazin-10-ylcarbazol-9-yl)phenyl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[2-cyano-3,5-bis(6-cyano-3-pyridinyl)-4,6-bis(3-phenoxazin-10-ylcarbazol-9-yl)phenyl]pyridine-2-carbonitrile is N#Cc1ccc(-c2c(C#N)c(-c3ccc(C#N)nc3)c(-n3c4ccccc4c4cc(N5c6ccccc6Oc6ccccc65)ccc43)c(-c3ccc(C#N)nc3)c2-n2c3ccccc3c3cc(N4c5ccccc5Oc5ccccc54)ccc32)cn1.
What is the InChIKey of 5-[2-cyano-3,5-bis(6-cyano-3-pyridinyl)-4,6-bis(3-phenoxazin-10-ylcarbazol-9-yl)phenyl]pyridine-2-carbonitrile?
The InChIKey is IJGCGRWSYQQZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H39N11O2/c74-37-47-28-25-44(41-78-47)69-56(40-77)70(45-26-29-48(38-75)79-42-45)73(84-58-16-4-2-14-53(58)55-36-51(32-34-60(55)84)82-63-19-7-11-23-67(63)86-68-24-12-8-20-64(68)82)71(46-27-30-49(39-76)80-43-46)72(69)83-57-15-3-1-13-52(57)54-35-50(31-33-59(54)83)81-61-17-5-9-21-65(61)85-66-22-10-6-18-62(66)81/h1-36,41-43H.
What are the key properties of 5-[2-cyano-3,5-bis(6-cyano-3-pyridinyl)-4,6-bis(3-phenoxazin-10-ylcarbazol-9-yl)phenyl]pyridine-2-carbonitrile?
5-[2-cyano-3,5-bis(6-cyano-3-pyridinyl)-4,6-bis(3-phenoxazin-10-ylcarbazol-9-yl)phenyl]pyridine-2-carbonitrile has a molecular weight of 1102.19 g/mol, XLogP of 17.70, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-cyano-3,5-bis(6-cyano-3-pyridinyl)-4,6-bis(3-phenoxazin-10-ylcarbazol-9-yl)phenyl]pyridine-2-carbonitrile is sourced from PubChem (CID 118050278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).