N-cyclohexa-2,4-dien-1-yl-N-phenyl-10-[18-[10-(N-phenylanilino)-1,2-dihydroanthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaen-5-yl]anthracen-9-amine

C74H50N2S2 — CID 89104741

About N-cyclohexa-2,4-dien-1-yl-N-phenyl-10-[18-[10-(N-phenylanilino)-1,2-dihydroanthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaen-5-yl]anthracen-9-amine

N-cyclohexa-2,4-dien-1-yl-N-phenyl-10-[18-[10-(N-phenylanilino)-1,2-dihydroanthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaen-5-yl]anthracen-9-amine (PubChem CID 89104741) has the molecular formula C74H50N2S2 and a molecular weight of 1031.36 g/mol. Its IUPAC name is N-cyclohexa-2,4-dien-1-yl-N-phenyl-10-[18-[10-(N-phenylanilino)-1,2-dihydroanthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaen-5-yl]anthracen-9-amine.

Molecular Properties

• Compound Name: N-cyclohexa-2,4-dien-1-yl-N-phenyl-10-[18-[10-(N-phenylanilino)-1,2-dihydroanthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaen-5-yl]anthracen-9-amine
• PubChem CID: 89104741
• Molecular Formula: C74H50N2S2
• Molecular Weight: 1031.36 g/mol
• Exact Mass: 1030.34
• IUPAC Name: N-cyclohexa-2,4-dien-1-yl-N-phenyl-10-[18-[10-(N-phenylanilino)-1,2-dihydroanthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaen-5-yl]anthracen-9-amine
• SMILES: C1=CCC(N(c2ccccc2)c2c3ccccc3c(-c3ccc4c(c3)Sc3cccc5c3c-4cc3sc4cc(-c6c7c(c(N(c8ccccc8)c8ccccc8)c8ccccc68)C=CCC7)ccc4c35)c3ccccc23)C=C1
• InChI: InChI=1S/C74H50N2S2/c1-5-22-49(23-6-1)75(50-24-7-2-8-25-50)73-58-34-17-13-30-54(58)69(55-31-14-18-35-59(55)73)47-40-42-53-64-46-68-71(63-38-21-39-65(72(63)64)77-66(53)44-47)62-43-41-48(45-67(62)78-68)70-56-32-15-19-36-60(56)74(61-37-20-16-33-57(61)70)76(51-26-9-3-10-27-51)52-28-11-4-12-29-52/h1-15,17-24,26-32,34-46,50H,16,25,33H2
• InChIKey: IZYXTZLCDOQAEQ-UHFFFAOYSA-N
• XLogP: 21.58
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1031.36
LogP ≤ 5	21.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-2,4-dien-1-yl-N-phenyl-10-[18-[10-(N-phenylanilino)-1,2-dihydroanthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaen-5-yl]anthracen-9-amine?

The IUPAC name of N-cyclohexa-2,4-dien-1-yl-N-phenyl-10-[18-[10-(N-phenylanilino)-1,2-dihydroanthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaen-5-yl]anthracen-9-amine (CID 89104741) is N-cyclohexa-2,4-dien-1-yl-N-phenyl-10-[18-[10-(N-phenylanilino)-1,2-dihydroanthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaen-5-yl]anthracen-9-amine.

What is the SMILES notation for N-cyclohexa-2,4-dien-1-yl-N-phenyl-10-[18-[10-(N-phenylanilino)-1,2-dihydroanthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaen-5-yl]anthracen-9-amine?

The canonical SMILES for N-cyclohexa-2,4-dien-1-yl-N-phenyl-10-[18-[10-(N-phenylanilino)-1,2-dihydroanthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaen-5-yl]anthracen-9-amine is C1=CCC(N(c2ccccc2)c2c3ccccc3c(-c3ccc4c(c3)Sc3cccc5c3c-4cc3sc4cc(-c6c7c(c(N(c8ccccc8)c8ccccc8)c8ccccc68)C=CCC7)ccc4c35)c3ccccc23)C=C1.

What is the InChIKey of N-cyclohexa-2,4-dien-1-yl-N-phenyl-10-[18-[10-(N-phenylanilino)-1,2-dihydroanthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaen-5-yl]anthracen-9-amine?

The InChIKey is IZYXTZLCDOQAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H50N2S2/c1-5-22-49(23-6-1)75(50-24-7-2-8-25-50)73-58-34-17-13-30-54(58)69(55-31-14-18-35-59(55)73)47-40-42-53-64-46-68-71(63-38-21-39-65(72(63)64)77-66(53)44-47)62-43-41-48(45-67(62)78-68)70-56-32-15-19-36-60(56)74(61-37-20-16-33-57(61)70)76(51-26-9-3-10-27-51)52-28-11-4-12-29-52/h1-15,17-24,26-32,34-46,50H,16,25,33H2.

What are the key properties of N-cyclohexa-2,4-dien-1-yl-N-phenyl-10-[18-[10-(N-phenylanilino)-1,2-dihydroanthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaen-5-yl]anthracen-9-amine?

N-cyclohexa-2,4-dien-1-yl-N-phenyl-10-[18-[10-(N-phenylanilino)-1,2-dihydroanthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaen-5-yl]anthracen-9-amine has a molecular weight of 1031.36 g/mol, XLogP of 21.58, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexa-2,4-dien-1-yl-N-phenyl-10-[18-[10-(N-phenylanilino)-1,2-dihydroanthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaen-5-yl]anthracen-9-amine is sourced from PubChem (CID 89104741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).