4-(15,24-diphenyl-6,15,24-triazaheptacyclo[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)-6-phenylbenzene-1,3-dicarbonitrile

C50H29N5 — CID 146180148

IUPAC4-(15,24-diphenyl-6,15,24-triazaheptacyclo[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)-6-phenylbenzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)c(-n2c3ccccc3c3c2ccc2c4ccc5c(c6ccccc6n5-c5ccccc5)c4n(-c4ccccc4)c23)cc1-c1ccccc1
InChIInChI=1S/C50H29N5/c51-30-33-28-34(31-52)46(29-41(33)32-14-4-1-5-15-32)55-43-23-13-11-21-40(43)48-45(55)27-25-38-37-24-26-44-47(49(37)54(50(38)48)36-18-8-3-9-19-36)39-20-10-12-22-42(39)53(44)35-16-6-2-7-17-35/h1-29H
InChIKeyXGXMBYKUEIBLIZ-UHFFFAOYSA-N
MW699.82 g/mol
LogP12.39
Rot. Bonds4

About 4-(15,24-diphenyl-6,15,24-triazaheptacyclo[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)-6-phenylbenzene-1,3-dicarbonitrile

4-(15,24-diphenyl-6,15,24-triazaheptacyclo[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)-6-phenylbenzene-1,3-dicarbonitrile (PubChem CID 146180148) has the molecular formula C50H29N5 and a molecular weight of 699.82 g/mol. Its IUPAC name is 4-(15,24-diphenyl-6,15,24-triazaheptacyclo[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)-6-phenylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-(15,24-diphenyl-6,15,24-triazaheptacyclo[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)-6-phenylbenzene-1,3-dicarbonitrile
PubChem CID146180148
Molecular FormulaC50H29N5
Molecular Weight699.82 g/mol
Exact Mass699.24
IUPAC Name4-(15,24-diphenyl-6,15,24-triazaheptacyclo[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)-6-phenylbenzene-1,3-dicarbonitrile
SMILESN#Cc1cc(C#N)c(-n2c3ccccc3c3c2ccc2c4ccc5c(c6ccccc6n5-c5ccccc5)c4n(-c4ccccc4)c23)cc1-c1ccccc1
InChIInChI=1S/C50H29N5/c51-30-33-28-34(31-52)46(29-41(33)32-14-4-1-5-15-32)55-43-23-13-11-21-40(43)48-45(55)27-25-38-37-24-26-44-47(49(37)54(50(38)48)36-18-8-3-9-19-36)39-20-10-12-22-42(39)53(44)35-16-6-2-7-17-35/h1-29H
InChIKeyXGXMBYKUEIBLIZ-UHFFFAOYSA-N
XLogP12.39
TPSA62.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.82
LogP ≤ 512.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(15,24-diphenyl-6,15,24-triazaheptacyclo[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)-6-phenylbenzene-1,3-dicarbonitrile with MolForge

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Related Compounds

4-phenyl-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 170050483
4-(15,24-diphenyl-6,15,24-triazaheptacyclo[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)-3-phenylbenzonitrile
CID 146180146
4-(2-cyanophenyl)-2-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)-6-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile
CID 170051061
4-(4,6-diphenylpyrimidin-2-yl)-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 177100715
2,6-diphenyl-3,5-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 137368903
6-(2-cyanophenyl)-15,24-diphenyl-6,15,24-triazaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7(12),8,10,17(25),18,20,22,26-dodecaene-10-carbonitrile
CID 146180219
2,5-bis(24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-9-yl)benzene-1,4-dicarbonitrile
CID 121328528
5,12-diphenyl-9-(5-phenylindolo[3,2-c]carbazol-12-yl)indolo[3,2-c]carbazole-11-carbonitrile
CID 134598012
4-(5-phenylindolo[3,2-c]carbazol-12-yl)naphthalene-1-carbonitrile
CID 170268509
2,5-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzene-1,3-dicarbonitrile
CID 166572232
2-[3-carbazol-9-yl-5-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]benzonitrile
CID 139339667
2-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)-6-(12-phenylindolo[3,2-c]carbazol-5-yl)-4-(3-phenylphenyl)benzonitrile
CID 170051066

Frequently Asked Questions

What is the IUPAC name of 4-(15,24-diphenyl-6,15,24-triazaheptacyclo[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)-6-phenylbenzene-1,3-dicarbonitrile?
The IUPAC name of 4-(15,24-diphenyl-6,15,24-triazaheptacyclo[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)-6-phenylbenzene-1,3-dicarbonitrile (CID 146180148) is 4-(15,24-diphenyl-6,15,24-triazaheptacyclo[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)-6-phenylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-(15,24-diphenyl-6,15,24-triazaheptacyclo[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)-6-phenylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 4-(15,24-diphenyl-6,15,24-triazaheptacyclo[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)-6-phenylbenzene-1,3-dicarbonitrile is N#Cc1cc(C#N)c(-n2c3ccccc3c3c2ccc2c4ccc5c(c6ccccc6n5-c5ccccc5)c4n(-c4ccccc4)c23)cc1-c1ccccc1.
What is the InChIKey of 4-(15,24-diphenyl-6,15,24-triazaheptacyclo[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)-6-phenylbenzene-1,3-dicarbonitrile?
The InChIKey is XGXMBYKUEIBLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N5/c51-30-33-28-34(31-52)46(29-41(33)32-14-4-1-5-15-32)55-43-23-13-11-21-40(43)48-45(55)27-25-38-37-24-26-44-47(49(37)54(50(38)48)36-18-8-3-9-19-36)39-20-10-12-22-42(39)53(44)35-16-6-2-7-17-35/h1-29H.
What are the key properties of 4-(15,24-diphenyl-6,15,24-triazaheptacyclo[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)-6-phenylbenzene-1,3-dicarbonitrile?
4-(15,24-diphenyl-6,15,24-triazaheptacyclo[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)-6-phenylbenzene-1,3-dicarbonitrile has a molecular weight of 699.82 g/mol, XLogP of 12.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(15,24-diphenyl-6,15,24-triazaheptacyclo[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)-6-phenylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 146180148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).