[2,6-di(propan-2-yl)phenyl]-(3-phenylsulfanylpropyl)-[6-[N-(3-phenylsulfanylpropyl)-2,6-di(propan-2-yl)anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]azanium

C61H67N2O4S3+ — CID 154627320

About [2,6-di(propan-2-yl)phenyl]-(3-phenylsulfanylpropyl)-[6-[N-(3-phenylsulfanylpropyl)-2,6-di(propan-2-yl)anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]azanium

[2,6-di(propan-2-yl)phenyl]-(3-phenylsulfanylpropyl)-[6-[N-(3-phenylsulfanylpropyl)-2,6-di(propan-2-yl)anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]azanium (PubChem CID 154627320) has the molecular formula C61H67N2O4S3+ and a molecular weight of 988.42 g/mol. Its IUPAC name is [2,6-di(propan-2-yl)phenyl]-(3-phenylsulfanylpropyl)-[6-[N-(3-phenylsulfanylpropyl)-2,6-di(propan-2-yl)anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]azanium.

Molecular Properties

• Compound Name: [2,6-di(propan-2-yl)phenyl]-(3-phenylsulfanylpropyl)-[6-[N-(3-phenylsulfanylpropyl)-2,6-di(propan-2-yl)anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]azanium
• PubChem CID: 154627320
• Molecular Formula: C61H67N2O4S3+
• Molecular Weight: 988.42 g/mol
• Exact Mass: 987.43
• IUPAC Name: [2,6-di(propan-2-yl)phenyl]-(3-phenylsulfanylpropyl)-[6-[N-(3-phenylsulfanylpropyl)-2,6-di(propan-2-yl)anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]azanium
• SMILES: CC(C)c1cccc(C(C)C)c1N(CCCSc1ccccc1)c1ccc2c(-c3ccccc3S(=O)(=O)O)c3cc/c(=[N+](\CCCSc4ccccc4)c4c(C(C)C)cccc4C(C)C)cc-3oc2c1
• InChI: InChI=1S/C61H66N2O4S3/c1-41(2)49-26-17-27-50(42(3)4)60(49)62(35-19-37-68-47-21-11-9-12-22-47)45-31-33-53-56(39-45)67-57-40-46(32-34-54(57)59(53)55-25-15-16-30-58(55)70(64,65)66)63(36-20-38-69-48-23-13-10-14-24-48)61-51(43(5)6)28-18-29-52(61)44(7)8/h9-18,21-34,39-44H,19-20,35-38H2,1-8H3/p+1
• InChIKey: YOOYRVDBCQQLHL-UHFFFAOYSA-O
• XLogP: 16.55
• TPSA: 73.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	988.42
LogP ≤ 5	16.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,6-di(propan-2-yl)phenyl]-(3-phenylsulfanylpropyl)-[6-[N-(3-phenylsulfanylpropyl)-2,6-di(propan-2-yl)anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]azanium?

The IUPAC name of [2,6-di(propan-2-yl)phenyl]-(3-phenylsulfanylpropyl)-[6-[N-(3-phenylsulfanylpropyl)-2,6-di(propan-2-yl)anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]azanium (CID 154627320) is [2,6-di(propan-2-yl)phenyl]-(3-phenylsulfanylpropyl)-[6-[N-(3-phenylsulfanylpropyl)-2,6-di(propan-2-yl)anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]azanium.

What is the SMILES notation for [2,6-di(propan-2-yl)phenyl]-(3-phenylsulfanylpropyl)-[6-[N-(3-phenylsulfanylpropyl)-2,6-di(propan-2-yl)anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]azanium?

The canonical SMILES for [2,6-di(propan-2-yl)phenyl]-(3-phenylsulfanylpropyl)-[6-[N-(3-phenylsulfanylpropyl)-2,6-di(propan-2-yl)anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]azanium is CC(C)c1cccc(C(C)C)c1N(CCCSc1ccccc1)c1ccc2c(-c3ccccc3S(=O)(=O)O)c3cc/c(=[N+](\CCCSc4ccccc4)c4c(C(C)C)cccc4C(C)C)cc-3oc2c1.

What is the InChIKey of [2,6-di(propan-2-yl)phenyl]-(3-phenylsulfanylpropyl)-[6-[N-(3-phenylsulfanylpropyl)-2,6-di(propan-2-yl)anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]azanium?

The InChIKey is YOOYRVDBCQQLHL-UHFFFAOYSA-O. The full InChI is InChI=1S/C61H66N2O4S3/c1-41(2)49-26-17-27-50(42(3)4)60(49)62(35-19-37-68-47-21-11-9-12-22-47)45-31-33-53-56(39-45)67-57-40-46(32-34-54(57)59(53)55-25-15-16-30-58(55)70(64,65)66)63(36-20-38-69-48-23-13-10-14-24-48)61-51(43(5)6)28-18-29-52(61)44(7)8/h9-18,21-34,39-44H,19-20,35-38H2,1-8H3/p+1.

What are the key properties of [2,6-di(propan-2-yl)phenyl]-(3-phenylsulfanylpropyl)-[6-[N-(3-phenylsulfanylpropyl)-2,6-di(propan-2-yl)anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]azanium?

[2,6-di(propan-2-yl)phenyl]-(3-phenylsulfanylpropyl)-[6-[N-(3-phenylsulfanylpropyl)-2,6-di(propan-2-yl)anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]azanium has a molecular weight of 988.42 g/mol, XLogP of 16.55, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-di(propan-2-yl)phenyl]-(3-phenylsulfanylpropyl)-[6-[N-(3-phenylsulfanylpropyl)-2,6-di(propan-2-yl)anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]azanium is sourced from PubChem (CID 154627320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).