5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenoxazin-10-yl-2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile

C58H35N7O — CID 139550523

IUPAC5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenoxazin-10-yl-2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile
SMILESN#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(N2c3ccccc3Oc3ccccc32)cc1-n1c2ccccc2c2c3c4ccccc4n(-c4ccccc4)c3ccc21
InChIInChI=1S/C58H35N7O/c59-36-39-34-43(58-61-56(37-18-4-1-5-19-37)60-57(62-58)38-20-6-2-7-21-38)51(65-46-28-14-16-30-52(46)66-53-31-17-15-29-47(53)65)35-50(39)64-45-27-13-11-25-42(45)55-49(64)33-32-48-54(55)41-24-10-12-26-44(41)63(48)40-22-8-3-9-23-40/h1-35H
InChIKeyBJAKIEMQAXTLSK-UHFFFAOYSA-N
MW845.97 g/mol
LogP14.51
Rot. Bonds6

About 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenoxazin-10-yl-2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile

5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenoxazin-10-yl-2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile (PubChem CID 139550523) has the molecular formula C58H35N7O and a molecular weight of 845.97 g/mol. Its IUPAC name is 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenoxazin-10-yl-2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile.

Molecular Properties

Compound Name5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenoxazin-10-yl-2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile
PubChem CID139550523
Molecular FormulaC58H35N7O
Molecular Weight845.97 g/mol
Exact Mass845.29
IUPAC Name5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenoxazin-10-yl-2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile
SMILESN#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(N2c3ccccc3Oc3ccccc32)cc1-n1c2ccccc2c2c3c4ccccc4n(-c4ccccc4)c3ccc21
InChIInChI=1S/C58H35N7O/c59-36-39-34-43(58-61-56(37-18-4-1-5-19-37)60-57(62-58)38-20-6-2-7-21-38)51(65-46-28-14-16-30-52(46)66-53-31-17-15-29-47(53)65)35-50(39)64-45-27-13-11-25-42(45)55-49(64)33-32-48-54(55)41-24-10-12-26-44(41)63(48)40-22-8-3-9-23-40/h1-35H
InChIKeyBJAKIEMQAXTLSK-UHFFFAOYSA-N
XLogP14.51
TPSA84.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.97
LogP ≤ 514.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenoxazin-10-yl-2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile with MolForge

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Related Compounds

4-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)dibenzofuran-2-carbonitrile
CID 155159425
2,5-bis(3-carbazol-9-ylcarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 134321066
2-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-4-yl)phenyl]carbazol-3-yl]benzonitrile
CID 155232661
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-2-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile
CID 162426491
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile
CID 163795188
4-(4,6-diphenylpyrimidin-2-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 177100715
2-carbazol-9-yl-5-[4-(9-phenylcarbazol-3-yl)carbazol-9-yl]benzene-1,4-dicarbonitrile
CID 122414458
9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-5-(9-phenylcarbazol-4-yl)carbazole-3-carbonitrile
CID 174269927
1-(5-dibenzofuran-2-yl-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-carbonitrile
CID 155159131
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[3,2-c]carbazole;3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole;10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenoxazine;methane
CID 157099619
25-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,16-dioxa-9,25-diazaheptacyclo[15.10.1.03,8.09,28.010,15.018,26.019,24]octacosa-1(28),3,5,7,10,12,14,17,19,21,23,26-dodecaene
CID 134559904
2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(24-phenyl-15-oxa-6,24-diazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaen-6-yl)benzene-1,3-dicarbonitrile
CID 121400436

Frequently Asked Questions

What is the IUPAC name of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenoxazin-10-yl-2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile?
The IUPAC name of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenoxazin-10-yl-2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile (CID 139550523) is 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenoxazin-10-yl-2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile.
What is the SMILES notation for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenoxazin-10-yl-2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile?
The canonical SMILES for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenoxazin-10-yl-2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile is N#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(N2c3ccccc3Oc3ccccc32)cc1-n1c2ccccc2c2c3c4ccccc4n(-c4ccccc4)c3ccc21.
What is the InChIKey of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenoxazin-10-yl-2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile?
The InChIKey is BJAKIEMQAXTLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35N7O/c59-36-39-34-43(58-61-56(37-18-4-1-5-19-37)60-57(62-58)38-20-6-2-7-21-38)51(65-46-28-14-16-30-52(46)66-53-31-17-15-29-47(53)65)35-50(39)64-45-27-13-11-25-42(45)55-49(64)33-32-48-54(55)41-24-10-12-26-44(41)63(48)40-22-8-3-9-23-40/h1-35H.
What are the key properties of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenoxazin-10-yl-2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile?
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenoxazin-10-yl-2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile has a molecular weight of 845.97 g/mol, XLogP of 14.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenoxazin-10-yl-2-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile is sourced from PubChem (CID 139550523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).