2-carbazol-9-yl-4-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-5-isocyano-6-(2-methylphenyl)-3-phenylbenzonitrile

C57H32N4S2 — CID 172518766

About 2-carbazol-9-yl-4-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-5-isocyano-6-(2-methylphenyl)-3-phenylbenzonitrile

2-carbazol-9-yl-4-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-5-isocyano-6-(2-methylphenyl)-3-phenylbenzonitrile (PubChem CID 172518766) has the molecular formula C57H32N4S2 and a molecular weight of 837.05 g/mol. Its IUPAC name is 2-carbazol-9-yl-4-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-5-isocyano-6-(2-methylphenyl)-3-phenylbenzonitrile.

Molecular Properties

• Compound Name: 2-carbazol-9-yl-4-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-5-isocyano-6-(2-methylphenyl)-3-phenylbenzonitrile
• PubChem CID: 172518766
• Molecular Formula: C57H32N4S2
• Molecular Weight: 837.05 g/mol
• Exact Mass: 836.21
• IUPAC Name: 2-carbazol-9-yl-4-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-5-isocyano-6-(2-methylphenyl)-3-phenylbenzonitrile
• SMILES: [C-]#[N+]c1c(-c2ccccc2C)c(C#N)c(-n2c3ccccc3c3ccccc32)c(-c2ccccc2)c1-n1c2c(ccc3c4ccccc4sc32)c2ccc3c4ccccc4sc3c21
• InChI: InChI=1S/C57H32N4S2/c1-33-16-6-7-19-35(33)50-44(32-58)52(60-45-24-12-8-20-36(45)37-21-9-13-25-46(37)60)49(34-17-4-3-5-18-34)55(51(50)59-2)61-53-40(28-30-42-38-22-10-14-26-47(38)62-56(42)53)41-29-31-43-39-23-11-15-27-48(39)63-57(43)54(41)61/h3-31H,1H3
• InChIKey: AYTVOCAPWURAFU-UHFFFAOYSA-N
• XLogP: 16.68
• TPSA: 38.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.05
LogP ≤ 5	16.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-carbazol-9-yl-4-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-5-isocyano-6-(2-methylphenyl)-3-phenylbenzonitrile?

The IUPAC name of 2-carbazol-9-yl-4-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-5-isocyano-6-(2-methylphenyl)-3-phenylbenzonitrile (CID 172518766) is 2-carbazol-9-yl-4-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-5-isocyano-6-(2-methylphenyl)-3-phenylbenzonitrile.

What is the SMILES notation for 2-carbazol-9-yl-4-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-5-isocyano-6-(2-methylphenyl)-3-phenylbenzonitrile?

The canonical SMILES for 2-carbazol-9-yl-4-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-5-isocyano-6-(2-methylphenyl)-3-phenylbenzonitrile is [C-]#[N+]c1c(-c2ccccc2C)c(C#N)c(-n2c3ccccc3c3ccccc32)c(-c2ccccc2)c1-n1c2c(ccc3c4ccccc4sc32)c2ccc3c4ccccc4sc3c21.

What is the InChIKey of 2-carbazol-9-yl-4-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-5-isocyano-6-(2-methylphenyl)-3-phenylbenzonitrile?

The InChIKey is AYTVOCAPWURAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H32N4S2/c1-33-16-6-7-19-35(33)50-44(32-58)52(60-45-24-12-8-20-36(45)37-21-9-13-25-46(37)60)49(34-17-4-3-5-18-34)55(51(50)59-2)61-53-40(28-30-42-38-22-10-14-26-47(38)62-56(42)53)41-29-31-43-39-23-11-15-27-48(39)63-57(43)54(41)61/h3-31H,1H3.

What are the key properties of 2-carbazol-9-yl-4-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-5-isocyano-6-(2-methylphenyl)-3-phenylbenzonitrile?

2-carbazol-9-yl-4-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-5-isocyano-6-(2-methylphenyl)-3-phenylbenzonitrile has a molecular weight of 837.05 g/mol, XLogP of 16.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-carbazol-9-yl-4-(12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaen-15-yl)-5-isocyano-6-(2-methylphenyl)-3-phenylbenzonitrile is sourced from PubChem (CID 172518766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).