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

C50H27N5O — CID 121324643

About 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

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 (PubChem CID 121324643) has the molecular formula C50H27N5O and a molecular weight of 713.80 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 121324643
• Molecular Formula: C50H27N5O
• Molecular Weight: 713.80 g/mol
• Exact Mass: 713.22
• IUPAC Name: 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
• SMILES: N#Cc1ccc(-n2c3ccccc3c3c4oc5c(ccc6c5c5ccccc5n6-c5ccccc5)c4ccc32)c(-n2c3ccccc3c3ccccc32)c1C#N
• InChI: InChI=1S/C50H27N5O/c51-28-30-22-25-45(48(38(30)29-52)55-39-18-8-4-14-32(39)33-15-5-9-19-40(33)55)54-42-21-11-7-17-37(42)47-44(54)27-24-35-34-23-26-43-46(49(34)56-50(35)47)36-16-6-10-20-41(36)53(43)31-12-2-1-3-13-31/h1-27H
• InChIKey: GVVCMEZCKKFTAK-UHFFFAOYSA-N
• XLogP: 12.62
• TPSA: 75.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.80
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is N#Cc1ccc(-n2c3ccccc3c3c4oc5c(ccc6c5c5ccccc5n6-c5ccccc5)c4ccc32)c(-n2c3ccccc3c3ccccc32)c1C#N.

What is the InChIKey of 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?

The InChIKey is GVVCMEZCKKFTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H27N5O/c51-28-30-22-25-45(48(38(30)29-52)55-39-18-8-4-14-32(39)33-15-5-9-19-40(33)55)54-42-21-11-7-17-37(42)47-44(54)27-24-35-34-23-26-43-46(49(34)56-50(35)47)36-16-6-10-20-41(36)53(43)31-12-2-1-3-13-31/h1-27H.

What are the key properties of 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?

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 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 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 is sourced from PubChem (CID 121324643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).