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

C61H53N3O7S — CID 171729835

IUPAC3-[2,7-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]-1-phenylpropane-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/C61H53N3O7S/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/h5-37,40-41,61H,38-39H2,1-4H3,(H,65,66,67)
InChIKeySIHDFGOVIFZVLF-UHFFFAOYSA-N
MW972.18 g/mol
LogP15.12
Rot. Bonds17

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

3-[2,7-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]-1-phenylpropane-1-sulfonic acid (PubChem CID 171729835) has the molecular formula C61H53N3O7S and a molecular weight of 972.18 g/mol. Its IUPAC name is 3-[2,7-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]-1-phenylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2,7-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]-1-phenylpropane-1-sulfonic acid
PubChem CID171729835
Molecular FormulaC61H53N3O7S
Molecular Weight972.18 g/mol
Exact Mass971.36
IUPAC Name3-[2,7-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]-1-phenylpropane-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/C61H53N3O7S/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/h5-37,40-41,61H,38-39H2,1-4H3,(H,65,66,67)
InChIKeySIHDFGOVIFZVLF-UHFFFAOYSA-N
XLogP15.12
TPSA102.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.18
LogP ≤ 515.12
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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Related Compounds

3-[2,7-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]-1-cyclohexylpropane-1-sulfonic acid
CID 171729799
sodium 1-cyclohexyl-3-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]propane-1-sulfonate
CID 171729781
4-[9-butyl-7-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-2-yl]-N,N-bis(4-methoxyphenyl)aniline;rubidium(1+)
CID 171729783
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
sodium 4-[4,5-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]butane-2-sulfonate
CID 171729894
(E)-1-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenothiazin-10-yl]hex-4-ene-3-sulfonic acid
CID 172538208
N-(4-methoxyphenyl)-N-[4-[4-(4-methoxy-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]-9-phenylcarbazol-3-amine
CID 58651978
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
3-N,8-N-bis(4-methoxyphenyl)-3-N,8-N-diphenyl-5-(4-phenylphenyl)benzo[b]carbazole-3,8-diamine
CID 139573043
6-methoxy-N-[4-[4-(N-(6-methoxynaphthalen-2-yl)anilino)phenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 101349643
N-[4-(5-methylbenzo[b]carbazol-3-yl)phenyl]-N-phenylnaphthalen-2-amine
CID 126631424

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-phenylpropane-1-sulfonic acid?
The IUPAC name of 3-[2,7-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]-1-phenylpropane-1-sulfonic acid (CID 171729835) is 3-[2,7-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]-1-phenylpropane-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-phenylpropane-1-sulfonic acid?
The canonical SMILES for 3-[2,7-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]-1-phenylpropane-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-phenylpropane-1-sulfonic acid?
The InChIKey is SIHDFGOVIFZVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H53N3O7S/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/h5-37,40-41,61H,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-phenylpropane-1-sulfonic acid?
3-[2,7-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]carbazol-9-yl]-1-phenylpropane-1-sulfonic acid has a molecular weight of 972.18 g/mol, XLogP of 15.12, 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-phenylpropane-1-sulfonic acid is sourced from PubChem (CID 171729835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).