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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Related Compounds

19-(3-Pyridin-2-yl-5-pyridin-3-ylphenyl)-15-oxa-8,19-diazaheptacyclo[14.10.1.02,7.08,27.09,14.018,26.020,25]heptacosa-1(26),2,4,6,9,11,13,16(27),17,20,22,24-dodecaene
CID 129223605
11-[3-(9-Phenylcarbazol-3-yl)-6-pyridin-4-ylcarbazol-9-yl]-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 129289205
3-[Dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azaniumyl]propyl-dimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium
CID 119191
YoYo-1 tetracation
CID 10212583
3,5-Bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-2,6-bis(2-phenoxazin-10-ylphenyl)-4-phenylbenzonitrile
CID 137368754
4,5-Bis(10-phenylphenoxazin-3-yl)-3,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile
CID 137368812
4,5-Bis(10-phenylphenoxazin-3-yl)-2,6-bis[2-(trifluoromethyl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 137368820
2,5-Bis[3,6-bis(trifluoromethyl)carbazol-9-yl]-4,6-bis(10-phenylphenoxazin-3-yl)benzene-1,3-dicarbonitrile
CID 137368934
4,6-Bis(10-phenylphenoxazin-2-yl)-2,5-bis[3-(trifluoromethyl)carbazol-9-yl]benzene-1,3-dicarbonitrile
CID 137368982
4,5-Bis(10-phenylphenoxazin-3-yl)-3,6-bis[3-(trifluoromethyl)carbazol-9-yl]benzene-1,2-dicarbonitrile
CID 137368998
3,5-Bis[2,7-bis(trifluoromethyl)carbazol-9-yl]-4-phenoxazin-10-yl-2,6-diphenylbenzonitrile
CID 137369017
10-[2,5-Bis(2-carbazol-9-ylpropan-2-yl)-3-phenoxazin-10-yl-4,6-bis[2-(trifluoromethyl)phenyl]phenyl]phenoxazine
CID 139552863

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).