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

C64H36N6 — CID 121328528

IUPAC2,5-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
SMILESN#Cc1cc(-n2c3ccccc3c3c2ccc2c4c5ccccc5ccc4n(-c4ccccc4)c23)c(C#N)cc1-n1c2ccccc2c2c1ccc1c3c4ccccc4ccc3n(-c3ccccc3)c12
InChIInChI=1S/C64H36N6/c65-37-41-36-58(70-52-26-14-12-24-48(52)62-56(70)34-30-50-60-46-22-10-8-16-40(46)28-32-54(60)68(64(50)62)44-19-5-2-6-20-44)42(38-66)35-57(41)69-51-25-13-11-23-47(51)61-55(69)33-29-49-59-45-21-9-7-15-39(45)27-31-53(59)67(63(49)61)43-17-3-1-4-18-43/h1-36H
InChIKeyOUTQBBQFRMFABV-UHFFFAOYSA-N
MW889.03 g/mol
LogP16.12
Rot. Bonds4

About 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

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 (PubChem CID 121328528) has the molecular formula C64H36N6 and a molecular weight of 889.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,5-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
PubChem CID121328528
Molecular FormulaC64H36N6
Molecular Weight889.03 g/mol
Exact Mass888.30
IUPAC Name2,5-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
SMILESN#Cc1cc(-n2c3ccccc3c3c2ccc2c4c5ccccc5ccc4n(-c4ccccc4)c23)c(C#N)cc1-n1c2ccccc2c2c1ccc1c3c4ccccc4ccc3n(-c3ccccc3)c12
InChIInChI=1S/C64H36N6/c65-37-41-36-58(70-52-26-14-12-24-48(52)62-56(70)34-30-50-60-46-22-10-8-16-40(46)28-32-54(60)68(64(50)62)44-19-5-2-6-20-44)42(38-66)35-57(41)69-51-25-13-11-23-47(51)61-55(69)33-29-49-59-45-21-9-7-15-39(45)27-31-53(59)67(63(49)61)43-17-3-1-4-18-43/h1-36H
InChIKeyOUTQBBQFRMFABV-UHFFFAOYSA-N
XLogP16.12
TPSA67.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.03
LogP ≤ 516.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]-5-(5-phenylindolo[3,2-c]carbazol-12-yl)benzene-1,4-dicarbonitrile
CID 121328730
4-isocyano-2-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]-5-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile
CID 153462523
9-fluoranthen-3-yl-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-undecaene
CID 146341837
4-benzo[c]carbazol-7-yl-6-(3-carbazol-9-ylcarbazol-9-yl)benzene-1,3-dicarbonitrile
CID 121329310
7-isocyano-3,6-bis(12-phenylindolo[3,2-c]carbazol-5-yl)phenanthrene-2-carbonitrile
CID 170670745
9,24-bis(4-phenylphenyl)-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-undecaene
CID 146253453
2,5-bis(benzo[c]carbazol-7-yl)benzene-1,3-dicarbonitrile
CID 121328874
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
2,5-bis(5-phenylindolo[3,2-c]carbazol-12-yl)benzene-1,3-dicarbonitrile
CID 166572232
4-(5-phenylindolo[3,2-c]carbazol-12-yl)naphthalene-1-carbonitrile
CID 170268509
4-phenyl-2-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 170050483
12-phenyl-5-(9-phenylcarbazol-2-yl)indolo[3,2-c]carbazole-8-carbonitrile
CID 134597839

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1cc(-n2c3ccccc3c3c2ccc2c4c5ccccc5ccc4n(-c4ccccc4)c23)c(C#N)cc1-n1c2ccccc2c2c1ccc1c3c4ccccc4ccc3n(-c3ccccc3)c12.
What is the InChIKey of 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?
The InChIKey is OUTQBBQFRMFABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H36N6/c65-37-41-36-58(70-52-26-14-12-24-48(52)62-56(70)34-30-50-60-46-22-10-8-16-40(46)28-32-54(60)68(64(50)62)44-19-5-2-6-20-44)42(38-66)35-57(41)69-51-25-13-11-23-47(51)61-55(69)33-29-49-59-45-21-9-7-15-39(45)27-31-53(59)67(63(49)61)43-17-3-1-4-18-43/h1-36H.
What are the key properties of 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?
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 has a molecular weight of 889.03 g/mol, XLogP of 16.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121328528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).