4-(3,6-diphenylcarbazol-9-yl)-2-(10,20-diphenyl-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(11),7,9,17(25),19(24),20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile

C80H46N4S2 — CID 172518863

About 4-(3,6-diphenylcarbazol-9-yl)-2-(10,20-diphenyl-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(11),7,9,17(25),19(24),20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile

4-(3,6-diphenylcarbazol-9-yl)-2-(10,20-diphenyl-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(11),7,9,17(25),19(24),20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile (PubChem CID 172518863) has the molecular formula C80H46N4S2 and a molecular weight of 1127.41 g/mol. Its IUPAC name is 4-(3,6-diphenylcarbazol-9-yl)-2-(10,20-diphenyl-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(11),7,9,17(25),19(24),20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile.

Molecular Properties

• Compound Name: 4-(3,6-diphenylcarbazol-9-yl)-2-(10,20-diphenyl-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(11),7,9,17(25),19(24),20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile
• PubChem CID: 172518863
• Molecular Formula: C80H46N4S2
• Molecular Weight: 1127.41 g/mol
• Exact Mass: 1126.32
• IUPAC Name: 4-(3,6-diphenylcarbazol-9-yl)-2-(10,20-diphenyl-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(11),7,9,17(25),19(24),20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile
• SMILES: [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3c(ccc4c5cccc(-c6ccccc6)c5sc43)c3ccc4c5cccc(-c6ccccc6)c5sc4c32)c(-c2ccccc2)c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21
• InChI: InChI=1S/C80H46N4S2/c1-82-72-70(53-30-16-6-17-31-53)67(48-81)73(71(54-32-18-7-19-33-54)76(72)83-68-44-38-55(49-22-8-2-9-23-49)46-65(68)66-47-56(39-45-69(66)83)50-24-10-3-11-25-50)84-74-59(40-42-63-61-36-20-34-57(77(61)85-79(63)74)51-26-12-4-13-27-51)60-41-43-64-62-37-21-35-58(52-28-14-5-15-29-52)78(62)86-80(64)75(60)84/h2-47H
• InChIKey: PMYFIKKKNVKAND-UHFFFAOYSA-N
• XLogP: 23.04
• TPSA: 38.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1127.41
LogP ≤ 5	23.04
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-(3,6-diphenylcarbazol-9-yl)-2-(10,20-diphenyl-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(11),7,9,17(25),19(24),20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile?

The IUPAC name of 4-(3,6-diphenylcarbazol-9-yl)-2-(10,20-diphenyl-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(11),7,9,17(25),19(24),20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile (CID 172518863) is 4-(3,6-diphenylcarbazol-9-yl)-2-(10,20-diphenyl-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(11),7,9,17(25),19(24),20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile.

What is the SMILES notation for 4-(3,6-diphenylcarbazol-9-yl)-2-(10,20-diphenyl-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(11),7,9,17(25),19(24),20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile?

The canonical SMILES for 4-(3,6-diphenylcarbazol-9-yl)-2-(10,20-diphenyl-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(11),7,9,17(25),19(24),20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile is [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3c(ccc4c5cccc(-c6ccccc6)c5sc43)c3ccc4c5cccc(-c6ccccc6)c5sc4c32)c(-c2ccccc2)c1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)ccc21.

What is the InChIKey of 4-(3,6-diphenylcarbazol-9-yl)-2-(10,20-diphenyl-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(11),7,9,17(25),19(24),20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile?

The InChIKey is PMYFIKKKNVKAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H46N4S2/c1-82-72-70(53-30-16-6-17-31-53)67(48-81)73(71(54-32-18-7-19-33-54)76(72)83-68-44-38-55(49-22-8-2-9-23-49)46-65(68)66-47-56(39-45-69(66)83)50-24-10-3-11-25-50)84-74-59(40-42-63-61-36-20-34-57(77(61)85-79(63)74)51-26-12-4-13-27-51)60-41-43-64-62-37-21-35-58(52-28-14-5-15-29-52)78(62)86-80(64)75(60)84/h2-47H.

What are the key properties of 4-(3,6-diphenylcarbazol-9-yl)-2-(10,20-diphenyl-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(11),7,9,17(25),19(24),20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile?

4-(3,6-diphenylcarbazol-9-yl)-2-(10,20-diphenyl-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(11),7,9,17(25),19(24),20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile has a molecular weight of 1127.41 g/mol, XLogP of 23.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,6-diphenylcarbazol-9-yl)-2-(10,20-diphenyl-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(11),7,9,17(25),19(24),20,22,26-dodecaen-15-yl)-5-isocyano-3,6-diphenylbenzonitrile is sourced from PubChem (CID 172518863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).