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

C49H30N4 — CID 146180146

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)-3-phenylbenzonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3c2ccc2c4ccc5c(c6ccccc6n5-c5ccccc5)c4n(-c4ccccc4)c23)c(-c2ccccc2)c1
InChIInChI=1S/C49H30N4/c50-31-32-24-27-43(40(30-32)33-14-4-1-5-15-33)53-42-23-13-11-21-39(42)47-45(53)29-26-37-36-25-28-44-46(48(36)52(49(37)47)35-18-8-3-9-19-35)38-20-10-12-22-41(38)51(44)34-16-6-2-7-17-34/h1-30H
InChIKeyTWWFHZSZTHBNDC-UHFFFAOYSA-N
MW674.81 g/mol
LogP12.52
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)-3-phenylbenzonitrile

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 (PubChem CID 146180146) has the molecular formula C49H30N4 and a molecular weight of 674.81 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)-3-phenylbenzonitrile.

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)-3-phenylbenzonitrile
PubChem CID146180146
Molecular FormulaC49H30N4
Molecular Weight674.81 g/mol
Exact Mass674.25
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)-3-phenylbenzonitrile
SMILESN#Cc1ccc(-n2c3ccccc3c3c2ccc2c4ccc5c(c6ccccc6n5-c5ccccc5)c4n(-c4ccccc4)c23)c(-c2ccccc2)c1
InChIInChI=1S/C49H30N4/c50-31-32-24-27-43(40(30-32)33-14-4-1-5-15-33)53-42-23-13-11-21-39(42)47-45(53)29-26-37-36-25-28-44-46(48(36)52(49(37)47)35-18-8-3-9-19-35)38-20-10-12-22-41(38)51(44)34-16-6-2-7-17-34/h1-30H
InChIKeyTWWFHZSZTHBNDC-UHFFFAOYSA-N
XLogP12.52
TPSA38.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.81
LogP ≤ 512.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-3-phenylbenzonitrile with MolForge

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Related Compounds

3-(2-carbazol-9-ylphenyl)-4-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile
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6-(4-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
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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
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-[2-phenyl-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]benzene-1,4-dicarbonitrile
CID 140903238
2-(3,6-ditert-butylcarbazol-9-yl)-6-(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)benzonitrile;3-(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)-4-phenylbenzonitrile
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CID 147828212
3-[4-carbazol-9-yl-6-[4-(2-cyanophenyl)phenyl]-1,3,5-triazin-2-yl]-4-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 170447156
9-phenyl-6-(5-phenylindolo[3,2-c]carbazol-12-yl)carbazole-3-carbonitrile
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5-phenyl-12-(9-phenylcarbazol-2-yl)indolo[3,2-c]carbazole-10-carbonitrile
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2-[3-(2-cyanopyrimidin-5-yl)-4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]pyrimidine-5-carbonitrile
CID 171739748

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)-3-phenylbenzonitrile?
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)-3-phenylbenzonitrile (CID 146180146) 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)-3-phenylbenzonitrile.
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)-3-phenylbenzonitrile?
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)-3-phenylbenzonitrile is N#Cc1ccc(-n2c3ccccc3c3c2ccc2c4ccc5c(c6ccccc6n5-c5ccccc5)c4n(-c4ccccc4)c23)c(-c2ccccc2)c1.
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)-3-phenylbenzonitrile?
The InChIKey is TWWFHZSZTHBNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N4/c50-31-32-24-27-43(40(30-32)33-14-4-1-5-15-33)53-42-23-13-11-21-39(42)47-45(53)29-26-37-36-25-28-44-46(48(36)52(49(37)47)35-18-8-3-9-19-35)38-20-10-12-22-41(38)51(44)34-16-6-2-7-17-34/h1-30H.
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)-3-phenylbenzonitrile?
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 has a molecular weight of 674.81 g/mol, XLogP of 12.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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)-3-phenylbenzonitrile is sourced from PubChem (CID 146180146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).