2-(2-tert-butyl-[1]benzofuro[2,3-a]carbazol-12-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-3,6-diphenylbenzonitrile

C66H40N4OS2 — CID 172518782

About 2-(2-tert-butyl-[1]benzofuro[2,3-a]carbazol-12-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-3,6-diphenylbenzonitrile

2-(2-tert-butyl-[1]benzofuro[2,3-a]carbazol-12-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-3,6-diphenylbenzonitrile (PubChem CID 172518782) has the molecular formula C66H40N4OS2 and a molecular weight of 969.21 g/mol. Its IUPAC name is 2-(2-tert-butyl-[1]benzofuro[2,3-a]carbazol-12-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-3,6-diphenylbenzonitrile.

Molecular Properties

• Compound Name: 2-(2-tert-butyl-[1]benzofuro[2,3-a]carbazol-12-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-3,6-diphenylbenzonitrile
• PubChem CID: 172518782
• Molecular Formula: C66H40N4OS2
• Molecular Weight: 969.21 g/mol
• Exact Mass: 968.26
• IUPAC Name: 2-(2-tert-butyl-[1]benzofuro[2,3-a]carbazol-12-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-3,6-diphenylbenzonitrile
• SMILES: [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3cc(C(C)(C)C)ccc3c3ccc4c5ccccc5oc4c32)c(-c2ccccc2)c1-n1c2c(ccc3c4ccccc4sc32)c2ccc3c4ccccc4sc3c21
• InChI: InChI=1S/C66H40N4OS2/c1-66(2,3)39-27-28-40-44-29-32-47-41-21-11-14-24-52(41)71-63(47)59(44)69(51(40)35-39)58-50(36-67)55(37-17-7-5-8-18-37)57(68-4)62(56(58)38-19-9-6-10-20-38)70-60-45(30-33-48-42-22-12-15-25-53(42)72-64(48)60)46-31-34-49-43-23-13-16-26-54(43)73-65(49)61(46)70/h5-35H,1-3H3
• InChIKey: VNJXLHHIYBULHZ-UHFFFAOYSA-N
• XLogP: 19.57
• TPSA: 51.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.21
LogP ≤ 5	19.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-[1]benzofuro[2,3-a]carbazol-12-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-3,6-diphenylbenzonitrile?

The IUPAC name of 2-(2-tert-butyl-[1]benzofuro[2,3-a]carbazol-12-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-3,6-diphenylbenzonitrile (CID 172518782) is 2-(2-tert-butyl-[1]benzofuro[2,3-a]carbazol-12-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-3,6-diphenylbenzonitrile.

What is the SMILES notation for 2-(2-tert-butyl-[1]benzofuro[2,3-a]carbazol-12-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-3,6-diphenylbenzonitrile?

The canonical SMILES for 2-(2-tert-butyl-[1]benzofuro[2,3-a]carbazol-12-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-3,6-diphenylbenzonitrile is [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3cc(C(C)(C)C)ccc3c3ccc4c5ccccc5oc4c32)c(-c2ccccc2)c1-n1c2c(ccc3c4ccccc4sc32)c2ccc3c4ccccc4sc3c21.

What is the InChIKey of 2-(2-tert-butyl-[1]benzofuro[2,3-a]carbazol-12-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-3,6-diphenylbenzonitrile?

The InChIKey is VNJXLHHIYBULHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40N4OS2/c1-66(2,3)39-27-28-40-44-29-32-47-41-21-11-14-24-52(41)71-63(47)59(44)69(51(40)35-39)58-50(36-67)55(37-17-7-5-8-18-37)57(68-4)62(56(58)38-19-9-6-10-20-38)70-60-45(30-33-48-42-22-12-15-25-53(42)72-64(48)60)46-31-34-49-43-23-13-16-26-54(43)73-65(49)61(46)70/h5-35H,1-3H3.

What are the key properties of 2-(2-tert-butyl-[1]benzofuro[2,3-a]carbazol-12-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-3,6-diphenylbenzonitrile?

2-(2-tert-butyl-[1]benzofuro[2,3-a]carbazol-12-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-3,6-diphenylbenzonitrile has a molecular weight of 969.21 g/mol, XLogP of 19.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-tert-butyl-[1]benzofuro[2,3-a]carbazol-12-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-3,6-diphenylbenzonitrile is sourced from PubChem (CID 172518782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).