[(E)-3-[[15-[4-[bis(naphtho[2,3-b][1]benzofuran-1-yl)amino]phenyl]-18-[(5-phenyl-2,3-dihydrothiophen-2-yl)-pyridazin-4-ylamino]-10,20-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaen-12-yl]-(5-phenylthiolan-2-yl)amino]-4-iminobut-2-enylidene]azanium

C90H61N8O2S4+ — CID 147806038

About [(E)-3-[[15-[4-[bis(naphtho[2,3-b][1]benzofuran-1-yl)amino]phenyl]-18-[(5-phenyl-2,3-dihydrothiophen-2-yl)-pyridazin-4-ylamino]-10,20-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaen-12-yl]-(5-phenylthiolan-2-yl)amino]-4-iminobut-2-enylidene]azanium

[(E)-3-[[15-[4-[bis(naphtho[2,3-b][1]benzofuran-1-yl)amino]phenyl]-18-[(5-phenyl-2,3-dihydrothiophen-2-yl)-pyridazin-4-ylamino]-10,20-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaen-12-yl]-(5-phenylthiolan-2-yl)amino]-4-iminobut-2-enylidene]azanium (PubChem CID 147806038) has the molecular formula C90H61N8O2S4+ and a molecular weight of 1414.80 g/mol. Its IUPAC name is [(E)-3-[[15-[4-[bis(naphtho[2,3-b][1]benzofuran-1-yl)amino]phenyl]-18-[(5-phenyl-2,3-dihydrothiophen-2-yl)-pyridazin-4-ylamino]-10,20-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaen-12-yl]-(5-phenylthiolan-2-yl)amino]-4-iminobut-2-enylidene]azanium.

Molecular Properties

• Compound Name: [(E)-3-[[15-[4-[bis(naphtho[2,3-b][1]benzofuran-1-yl)amino]phenyl]-18-[(5-phenyl-2,3-dihydrothiophen-2-yl)-pyridazin-4-ylamino]-10,20-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaen-12-yl]-(5-phenylthiolan-2-yl)amino]-4-iminobut-2-enylidene]azanium
• PubChem CID: 147806038
• Molecular Formula: C90H61N8O2S4+
• Molecular Weight: 1414.80 g/mol
• Exact Mass: 1413.38
• IUPAC Name: [(E)-3-[[15-[4-[bis(naphtho[2,3-b][1]benzofuran-1-yl)amino]phenyl]-18-[(5-phenyl-2,3-dihydrothiophen-2-yl)-pyridazin-4-ylamino]-10,20-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaen-12-yl]-(5-phenylthiolan-2-yl)amino]-4-iminobut-2-enylidene]azanium
• SMILES: [H]/N=C/C(=C\C=[NH2+])N(c1cc2c(c3c1sc1ccccc13)c1c3c(sc4ccccc43)c(N(c3ccnnc3)C3CC=C(c4ccccc4)S3)cc1n2-c1ccc(N(c2cccc3oc4cc5ccccc5cc4c23)c2cccc3oc4cc5ccccc5cc4c23)cc1)C1CCC(c2ccccc2)S1
• InChI: InChI=1S/C90H60N8O2S4/c91-43-41-61(51-92)97(81-39-37-77(101-81)53-17-3-1-4-18-53)71-49-69-87(85-63-25-11-13-31-79(63)103-89(71)85)88-70(50-72(90-86(88)64-26-12-14-32-80(64)104-90)98(62-42-44-93-94-52-62)82-40-38-78(102-82)54-19-5-2-6-20-54)96(69)60-35-33-59(34-36-60)95(67-27-15-29-73-83(67)65-45-55-21-7-9-23-57(55)47-75(65)99-73)68-28-16-30-74-84(68)66-46-56-22-8-10-24-58(56)48-76(66)100-74/h1-36,38,41-52,77,81-82,91-92H,37,39-40H2/p+1/b61-41+,91-43?,92-51+
• InChIKey: HMLKQOVESIHCSB-PTTPPKCPSA-O
• XLogP: 24.29
• TPSA: 116.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1414.80
LogP ≤ 5	24.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-3-[[15-[4-[bis(naphtho[2,3-b][1]benzofuran-1-yl)amino]phenyl]-18-[(5-phenyl-2,3-dihydrothiophen-2-yl)-pyridazin-4-ylamino]-10,20-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaen-12-yl]-(5-phenylthiolan-2-yl)amino]-4-iminobut-2-enylidene]azanium?

The IUPAC name of [(E)-3-[[15-[4-[bis(naphtho[2,3-b][1]benzofuran-1-yl)amino]phenyl]-18-[(5-phenyl-2,3-dihydrothiophen-2-yl)-pyridazin-4-ylamino]-10,20-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaen-12-yl]-(5-phenylthiolan-2-yl)amino]-4-iminobut-2-enylidene]azanium (CID 147806038) is [(E)-3-[[15-[4-[bis(naphtho[2,3-b][1]benzofuran-1-yl)amino]phenyl]-18-[(5-phenyl-2,3-dihydrothiophen-2-yl)-pyridazin-4-ylamino]-10,20-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaen-12-yl]-(5-phenylthiolan-2-yl)amino]-4-iminobut-2-enylidene]azanium.

What is the SMILES notation for [(E)-3-[[15-[4-[bis(naphtho[2,3-b][1]benzofuran-1-yl)amino]phenyl]-18-[(5-phenyl-2,3-dihydrothiophen-2-yl)-pyridazin-4-ylamino]-10,20-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaen-12-yl]-(5-phenylthiolan-2-yl)amino]-4-iminobut-2-enylidene]azanium?

The canonical SMILES for [(E)-3-[[15-[4-[bis(naphtho[2,3-b][1]benzofuran-1-yl)amino]phenyl]-18-[(5-phenyl-2,3-dihydrothiophen-2-yl)-pyridazin-4-ylamino]-10,20-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaen-12-yl]-(5-phenylthiolan-2-yl)amino]-4-iminobut-2-enylidene]azanium is [H]/N=C/C(=C\C=[NH2+])N(c1cc2c(c3c1sc1ccccc13)c1c3c(sc4ccccc43)c(N(c3ccnnc3)C3CC=C(c4ccccc4)S3)cc1n2-c1ccc(N(c2cccc3oc4cc5ccccc5cc4c23)c2cccc3oc4cc5ccccc5cc4c23)cc1)C1CCC(c2ccccc2)S1.

What is the InChIKey of [(E)-3-[[15-[4-[bis(naphtho[2,3-b][1]benzofuran-1-yl)amino]phenyl]-18-[(5-phenyl-2,3-dihydrothiophen-2-yl)-pyridazin-4-ylamino]-10,20-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaen-12-yl]-(5-phenylthiolan-2-yl)amino]-4-iminobut-2-enylidene]azanium?

The InChIKey is HMLKQOVESIHCSB-PTTPPKCPSA-O. The full InChI is InChI=1S/C90H60N8O2S4/c91-43-41-61(51-92)97(81-39-37-77(101-81)53-17-3-1-4-18-53)71-49-69-87(85-63-25-11-13-31-79(63)103-89(71)85)88-70(50-72(90-86(88)64-26-12-14-32-80(64)104-90)98(62-42-44-93-94-52-62)82-40-38-78(102-82)54-19-5-2-6-20-54)96(69)60-35-33-59(34-36-60)95(67-27-15-29-73-83(67)65-45-55-21-7-9-23-57(55)47-75(65)99-73)68-28-16-30-74-84(68)66-46-56-22-8-10-24-58(56)48-76(66)100-74/h1-36,38,41-52,77,81-82,91-92H,37,39-40H2/p+1/b61-41+,91-43?,92-51+.

What are the key properties of [(E)-3-[[15-[4-[bis(naphtho[2,3-b][1]benzofuran-1-yl)amino]phenyl]-18-[(5-phenyl-2,3-dihydrothiophen-2-yl)-pyridazin-4-ylamino]-10,20-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaen-12-yl]-(5-phenylthiolan-2-yl)amino]-4-iminobut-2-enylidene]azanium?

[(E)-3-[[15-[4-[bis(naphtho[2,3-b][1]benzofuran-1-yl)amino]phenyl]-18-[(5-phenyl-2,3-dihydrothiophen-2-yl)-pyridazin-4-ylamino]-10,20-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaen-12-yl]-(5-phenylthiolan-2-yl)amino]-4-iminobut-2-enylidene]azanium has a molecular weight of 1414.80 g/mol, XLogP of 24.29, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-3-[[15-[4-[bis(naphtho[2,3-b][1]benzofuran-1-yl)amino]phenyl]-18-[(5-phenyl-2,3-dihydrothiophen-2-yl)-pyridazin-4-ylamino]-10,20-dithia-15-azaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.021,26]heptacosa-1(27),2,4,6,8,11,13,16,18,21,23,25-dodecaen-12-yl]-(5-phenylthiolan-2-yl)amino]-4-iminobut-2-enylidene]azanium is sourced from PubChem (CID 147806038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).