sodium 4-[4,5-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]butane-2-sulfonate

C56H50N3NaO7S — CID 171729894

IUPACsodium 4-[4,5-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]butane-2-sulfonate
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3cccc4c3c3c(-c5ccc(N(c6ccc(OC)cc6)c6ccc(OC)cc6)cc5)cccc3n4CCC(C)S(=O)(=O)[O-])cc2)cc1.[Na+]
InChIInChI=1S/C56H51N3O7S.Na/c1-38(67(60,61)62)36-37-57-53-10-6-8-51(39-12-16-41(17-13-39)58(43-20-28-47(63-2)29-21-43)44-22-30-48(64-3)31-23-44)55(53)56-52(9-7-11-54(56)57)40-14-18-42(19-15-40)59(45-24-32-49(65-4)33-25-45)46-26-34-50(66-5)35-27-46;/h6-35,38H,36-37H2,1-5H3,(H,60,61,62);/q;+1/p-1
InChIKeyUPKXLFGWRUSNQB-UHFFFAOYSA-M
MW932.09 g/mol
LogP10.43
Rot. Bonds16

About sodium 4-[4,5-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]butane-2-sulfonate

sodium 4-[4,5-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]butane-2-sulfonate (PubChem CID 171729894) has the molecular formula C56H50N3NaO7S and a molecular weight of 932.09 g/mol. Its IUPAC name is sodium 4-[4,5-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]butane-2-sulfonate.

Molecular Properties

Compound Namesodium 4-[4,5-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]butane-2-sulfonate
PubChem CID171729894
Molecular FormulaC56H50N3NaO7S
Molecular Weight932.09 g/mol
Exact Mass931.33
IUPAC Namesodium 4-[4,5-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]butane-2-sulfonate
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3cccc4c3c3c(-c5ccc(N(c6ccc(OC)cc6)c6ccc(OC)cc6)cc5)cccc3n4CCC(C)S(=O)(=O)[O-])cc2)cc1.[Na+]
InChIInChI=1S/C56H51N3O7S.Na/c1-38(67(60,61)62)36-37-57-53-10-6-8-51(39-12-16-41(17-13-39)58(43-20-28-47(63-2)29-21-43)44-22-30-48(64-3)31-23-44)55(53)56-52(9-7-11-54(56)57)40-14-18-42(19-15-40)59(45-24-32-49(65-4)33-25-45)46-26-34-50(66-5)35-27-46;/h6-35,38H,36-37H2,1-5H3,(H,60,61,62);/q;+1/p-1
InChIKeyUPKXLFGWRUSNQB-UHFFFAOYSA-M
XLogP10.43
TPSA105.53 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.09
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze sodium 4-[4,5-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]butane-2-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 1-cyclohexyl-3-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]propane-1-sulfonate
CID 171729781
cesium 4-[2,8-bis(4-methoxy-N-(4-methoxyphenyl)anilino)phenothiazin-10-yl]butane-2-sulfonate
CID 172538257
3-[2,7-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]-1-phenylpropane-1-sulfonic acid
CID 171729835
3-[2,7-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]-1-cyclohexylpropane-1-sulfonic acid
CID 171729799
1-N,1-N,4-N,4-N-tetrakis(4-methoxyphenyl)benzene-1,4-diamine
CID 18996647
4-[4-[N-(4-methoxyphenyl)-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]-N,N-diphenylaniline
CID 90228188
4-[4-(N-(4-methoxyphenyl)anilino)phenyl]-N-[4-[4-(N-(4-methoxyphenyl)anilino)phenyl]phenyl]-N-phenylaniline
CID 90228198
4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)-N-(4-methoxyphenyl)anilino]benzenesulfonic acid
CID 146021321
N,N-bis(4-methoxyphenyl)-4-[11,13,15-tris[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl]aniline
CID 122449104
N,N-bis(4-methoxyphenyl)-4-[9,18,27-trihexyl-14,23-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]aniline
CID 131970444
N-[4-[4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 130397287
N-[4-(7-methylbenzo[c]carbazol-11-yl)phenyl]-N,4-diphenylaniline
CID 126631257

Frequently Asked Questions

What is the IUPAC name of sodium 4-[4,5-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]butane-2-sulfonate?
The IUPAC name of sodium 4-[4,5-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]butane-2-sulfonate (CID 171729894) is sodium 4-[4,5-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]butane-2-sulfonate.
What is the SMILES notation for sodium 4-[4,5-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]butane-2-sulfonate?
The canonical SMILES for sodium 4-[4,5-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]butane-2-sulfonate is COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3cccc4c3c3c(-c5ccc(N(c6ccc(OC)cc6)c6ccc(OC)cc6)cc5)cccc3n4CCC(C)S(=O)(=O)[O-])cc2)cc1.[Na+].
What is the InChIKey of sodium 4-[4,5-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]butane-2-sulfonate?
The InChIKey is UPKXLFGWRUSNQB-UHFFFAOYSA-M. The full InChI is InChI=1S/C56H51N3O7S.Na/c1-38(67(60,61)62)36-37-57-53-10-6-8-51(39-12-16-41(17-13-39)58(43-20-28-47(63-2)29-21-43)44-22-30-48(64-3)31-23-44)55(53)56-52(9-7-11-54(56)57)40-14-18-42(19-15-40)59(45-24-32-49(65-4)33-25-45)46-26-34-50(66-5)35-27-46;/h6-35,38H,36-37H2,1-5H3,(H,60,61,62);/q;+1/p-1.
What are the key properties of sodium 4-[4,5-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]butane-2-sulfonate?
sodium 4-[4,5-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]butane-2-sulfonate has a molecular weight of 932.09 g/mol, XLogP of 10.43, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[4,5-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]butane-2-sulfonate is sourced from PubChem (CID 171729894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).