3-[2,7-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]-1-cyclohexylpropane-1-sulfonic acid

C61H59N3O7S — CID 171729799

IUPAC3-[2,7-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]-1-cyclohexylpropane-1-sulfonic acid
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccc4c5ccc(-c6ccc(N(c7ccc(OC)cc7)c7ccc(OC)cc7)cc6)cc5n(CCC(C5CCCCC5)S(=O)(=O)O)c4c3)cc2)cc1
InChIInChI=1S/C61H59N3O7S/c1-68-53-28-20-49(21-29-53)63(50-22-30-54(69-2)31-23-50)47-16-10-42(11-17-47)45-14-36-57-58-37-15-46(41-60(58)62(59(57)40-45)39-38-61(72(65,66)67)44-8-6-5-7-9-44)43-12-18-48(19-13-43)64(51-24-32-55(70-3)33-25-51)52-26-34-56(71-4)35-27-52/h10-37,40-41,44,61H,5-9,38-39H2,1-4H3,(H,65,66,67)
InChIKeyKOKCPVJPRNFCCE-UHFFFAOYSA-N
MW978.22 g/mol
LogP15.33
Rot. Bonds17

About 3-[2,7-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]-1-cyclohexylpropane-1-sulfonic acid

3-[2,7-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]-1-cyclohexylpropane-1-sulfonic acid (PubChem CID 171729799) has the molecular formula C61H59N3O7S and a molecular weight of 978.22 g/mol. Its IUPAC name is 3-[2,7-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]-1-cyclohexylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2,7-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]-1-cyclohexylpropane-1-sulfonic acid
PubChem CID171729799
Molecular FormulaC61H59N3O7S
Molecular Weight978.22 g/mol
Exact Mass977.41
IUPAC Name3-[2,7-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]-1-cyclohexylpropane-1-sulfonic acid
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccc4c5ccc(-c6ccc(N(c7ccc(OC)cc7)c7ccc(OC)cc7)cc6)cc5n(CCC(C5CCCCC5)S(=O)(=O)O)c4c3)cc2)cc1
InChIInChI=1S/C61H59N3O7S/c1-68-53-28-20-49(21-29-53)63(50-22-30-54(69-2)31-23-50)47-16-10-42(11-17-47)45-14-36-57-58-37-15-46(41-60(58)62(59(57)40-45)39-38-61(72(65,66)67)44-8-6-5-7-9-44)43-12-18-48(19-13-43)64(51-24-32-55(70-3)33-25-51)52-26-34-56(71-4)35-27-52/h10-37,40-41,44,61H,5-9,38-39H2,1-4H3,(H,65,66,67)
InChIKeyKOKCPVJPRNFCCE-UHFFFAOYSA-N
XLogP15.33
TPSA102.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.22
LogP ≤ 515.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,7-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]-1-cyclohexylpropane-1-sulfonic acid?
The IUPAC name of 3-[2,7-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]-1-cyclohexylpropane-1-sulfonic acid (CID 171729799) is 3-[2,7-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]-1-cyclohexylpropane-1-sulfonic acid.
What is the SMILES notation for 3-[2,7-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]-1-cyclohexylpropane-1-sulfonic acid?
The canonical SMILES for 3-[2,7-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]-1-cyclohexylpropane-1-sulfonic acid is COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3ccc4c5ccc(-c6ccc(N(c7ccc(OC)cc7)c7ccc(OC)cc7)cc6)cc5n(CCC(C5CCCCC5)S(=O)(=O)O)c4c3)cc2)cc1.
What is the InChIKey of 3-[2,7-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]-1-cyclohexylpropane-1-sulfonic acid?
The InChIKey is KOKCPVJPRNFCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H59N3O7S/c1-68-53-28-20-49(21-29-53)63(50-22-30-54(69-2)31-23-50)47-16-10-42(11-17-47)45-14-36-57-58-37-15-46(41-60(58)62(59(57)40-45)39-38-61(72(65,66)67)44-8-6-5-7-9-44)43-12-18-48(19-13-43)64(51-24-32-55(70-3)33-25-51)52-26-34-56(71-4)35-27-52/h10-37,40-41,44,61H,5-9,38-39H2,1-4H3,(H,65,66,67).
What are the key properties of 3-[2,7-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]-1-cyclohexylpropane-1-sulfonic acid?
3-[2,7-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]-1-cyclohexylpropane-1-sulfonic acid has a molecular weight of 978.22 g/mol, XLogP of 15.33, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,7-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]-1-cyclohexylpropane-1-sulfonic acid is sourced from PubChem (CID 171729799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).