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-2-(3-methylcarbazol-9-yl)-3,6-diphenylbenzonitrile

C57H32N4S2 — CID 172519211

About 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-2-(3-methylcarbazol-9-yl)-3,6-diphenylbenzonitrile

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-2-(3-methylcarbazol-9-yl)-3,6-diphenylbenzonitrile (PubChem CID 172519211) has the molecular formula C57H32N4S2 and a molecular weight of 837.05 g/mol. Its IUPAC name is 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-2-(3-methylcarbazol-9-yl)-3,6-diphenylbenzonitrile.

Molecular Properties

• Compound Name: 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-2-(3-methylcarbazol-9-yl)-3,6-diphenylbenzonitrile
• PubChem CID: 172519211
• Molecular Formula: C57H32N4S2
• Molecular Weight: 837.05 g/mol
• Exact Mass: 836.21
• IUPAC Name: 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-2-(3-methylcarbazol-9-yl)-3,6-diphenylbenzonitrile
• SMILES: [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3ccccc3c3cc(C)ccc32)c(-c2ccccc2)c1-n1c2c(ccc3c4ccccc4sc32)c2ccc3c4ccccc4sc3c21
• InChI: InChI=1S/C57H32N4S2/c1-33-25-30-46-43(31-33)36-19-9-12-22-45(36)60(46)52-44(32-58)49(34-15-5-3-6-16-34)51(59-2)55(50(52)35-17-7-4-8-18-35)61-53-39(26-28-41-37-20-10-13-23-47(37)62-56(41)53)40-27-29-42-38-21-11-14-24-48(38)63-57(42)54(40)61/h3-31H,1H3
• InChIKey: YNDUOVSXSNIIJP-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 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-2-(3-methylcarbazol-9-yl)-3,6-diphenylbenzonitrile?

The IUPAC name of 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-2-(3-methylcarbazol-9-yl)-3,6-diphenylbenzonitrile (CID 172519211) is 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-2-(3-methylcarbazol-9-yl)-3,6-diphenylbenzonitrile.

What is the SMILES notation for 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-2-(3-methylcarbazol-9-yl)-3,6-diphenylbenzonitrile?

The canonical SMILES for 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-2-(3-methylcarbazol-9-yl)-3,6-diphenylbenzonitrile is [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3ccccc3c3cc(C)ccc32)c(-c2ccccc2)c1-n1c2c(ccc3c4ccccc4sc32)c2ccc3c4ccccc4sc3c21.

What is the InChIKey of 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-2-(3-methylcarbazol-9-yl)-3,6-diphenylbenzonitrile?

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

What are the key properties of 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-2-(3-methylcarbazol-9-yl)-3,6-diphenylbenzonitrile?

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-2-(3-methylcarbazol-9-yl)-3,6-diphenylbenzonitrile 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 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-2-(3-methylcarbazol-9-yl)-3,6-diphenylbenzonitrile is sourced from PubChem (CID 172519211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).