2-carbazol-9-yl-6-(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-1,4-dicarbonitrile

C50H27N5O — CID 121328622

IUPAC2-carbazol-9-yl-6-(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-1,4-dicarbonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccccc3c3c4oc5c(ccc6c5c5ccccc5n6-c5ccccc5)c4ccc32)c1
InChIInChI=1S/C50H27N5O/c51-28-30-26-45(54-39-18-8-4-14-32(39)33-15-5-9-19-40(33)54)38(29-52)46(27-30)55-42-21-11-7-17-37(42)48-44(55)25-23-35-34-22-24-43-47(49(34)56-50(35)48)36-16-6-10-20-41(36)53(43)31-12-2-1-3-13-31/h1-27H
InChIKeyLDFUKKMAWNZMOS-UHFFFAOYSA-N
MW713.80 g/mol
LogP12.62
Rot. Bonds3

About 2-carbazol-9-yl-6-(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-1,4-dicarbonitrile

2-carbazol-9-yl-6-(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-1,4-dicarbonitrile (PubChem CID 121328622) has the molecular formula C50H27N5O and a molecular weight of 713.80 g/mol. Its IUPAC name is 2-carbazol-9-yl-6-(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-1,4-dicarbonitrile.

Molecular Properties

Compound Name2-carbazol-9-yl-6-(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-1,4-dicarbonitrile
PubChem CID121328622
Molecular FormulaC50H27N5O
Molecular Weight713.80 g/mol
Exact Mass713.22
IUPAC Name2-carbazol-9-yl-6-(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-1,4-dicarbonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccccc3c3c4oc5c(ccc6c5c5ccccc5n6-c5ccccc5)c4ccc32)c1
InChIInChI=1S/C50H27N5O/c51-28-30-26-45(54-39-18-8-4-14-32(39)33-15-5-9-19-40(33)54)38(29-52)46(27-30)55-42-21-11-7-17-37(42)48-44(55)25-23-35-34-22-24-43-47(49(34)56-50(35)48)36-16-6-10-20-41(36)53(43)31-12-2-1-3-13-31/h1-27H
InChIKeyLDFUKKMAWNZMOS-UHFFFAOYSA-N
XLogP12.62
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.80
LogP ≤ 512.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-carbazol-9-yl-3-methanimidoyl-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)benzonitrile
CID 121307462
3-carbazol-9-yl-4-(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-1,2-dicarbonitrile
CID 121324643
4-(3-cyano-5-phenylphenyl)-2-(5-phenylindolo[3,2-b]carbazol-11-yl)-6-(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile
CID 170050981
6-phenyl-24-(9-phenylcarbazol-3-yl)-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-dodecaene
CID 138736677
6-(24-phenyl-15-thia-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-1,2,4-tricarbonitrile
CID 167303758
3,6-bis[2-(9-phenylcarbazol-3-yl)-[1]benzofuro[3,2-c]carbazol-5-yl]benzene-1,2-dicarbonitrile
CID 121324538
4-carbazol-9-yl-3,5-bis(12-phenylindolo[3,2-c]carbazol-5-yl)benzonitrile
CID 163573400
2-isocyano-3-(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)benzonitrile
CID 166504107
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
4-([1]benzofuro[3,2-c]carbazol-5-yl)-6-carbazol-9-ylbenzene-1,3-dicarbonitrile
CID 121307317
4-[4-(20-carbazol-9-yl-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(23),19,21,26-dodecaen-6-yl)phenyl]benzonitrile;4-[4-[24-phenyl-20-(9-phenylcarbazol-3-yl)-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(23),19,21,26-dodecaen-6-yl]phenyl]benzene-1,2-dicarbonitrile;4-[4-[24-phenyl-20-(9-phenylcarbazol-3-yl)-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(23),19,21,26-dodecaen-6-yl]phenyl]benzonitrile
CID 160597668
3-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[4-([1]benzofuro[3,2-c]carbazol-5-yl)phenyl]benzonitrile
CID 129291151

Frequently Asked Questions

What is the IUPAC name of 2-carbazol-9-yl-6-(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-1,4-dicarbonitrile?
The IUPAC name of 2-carbazol-9-yl-6-(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-1,4-dicarbonitrile (CID 121328622) is 2-carbazol-9-yl-6-(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-1,4-dicarbonitrile.
What is the SMILES notation for 2-carbazol-9-yl-6-(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-1,4-dicarbonitrile?
The canonical SMILES for 2-carbazol-9-yl-6-(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-1,4-dicarbonitrile is N#Cc1cc(-n2c3ccccc3c3ccccc32)c(C#N)c(-n2c3ccccc3c3c4oc5c(ccc6c5c5ccccc5n6-c5ccccc5)c4ccc32)c1.
What is the InChIKey of 2-carbazol-9-yl-6-(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-1,4-dicarbonitrile?
The InChIKey is LDFUKKMAWNZMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H27N5O/c51-28-30-26-45(54-39-18-8-4-14-32(39)33-15-5-9-19-40(33)54)38(29-52)46(27-30)55-42-21-11-7-17-37(42)48-44(55)25-23-35-34-22-24-43-47(49(34)56-50(35)48)36-16-6-10-20-41(36)53(43)31-12-2-1-3-13-31/h1-27H.
What are the key properties of 2-carbazol-9-yl-6-(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-1,4-dicarbonitrile?
2-carbazol-9-yl-6-(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-1,4-dicarbonitrile has a molecular weight of 713.80 g/mol, XLogP of 12.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbazol-9-yl-6-(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-1,4-dicarbonitrile is sourced from PubChem (CID 121328622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).