9-[[3,5-bis[(3-ethenylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-di(spiro[fluorene-9,9'-xanthene]-2-yl)carbazole-2,7-diamine

C95H71N7O4+2 — CID 155159065

IUPAC9-[[3,5-bis[(3-ethenylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-di(spiro[fluorene-9,9'-xanthene]-2-yl)carbazole-2,7-diamine
SMILESC=C[n+]1ccn(Cc2cc(Cn3cc[n+](C=C)c3)cc(Cn3c4cc(N(c5ccc(OC)cc5)c5ccc6c(c5)C5(c7ccccc7Oc7ccccc75)c5ccccc5-6)ccc4c4ccc(N(c5ccc(OC)cc5)c5ccc6c(c5)C5(c7ccccc7Oc7ccccc75)c5ccccc5-6)cc43)c2)c1
InChIInChI=1S/C95H71N7O4/c1-5-96-47-49-98(61-96)58-63-51-64(59-99-50-48-97(6-2)62-99)53-65(52-63)60-100-88-56-70(101(66-31-39-72(103-3)40-32-66)68-35-43-76-74-19-7-9-21-80(74)94(86(76)54-68)82-23-11-15-27-90(82)105-91-28-16-12-24-83(91)94)37-45-78(88)79-46-38-71(57-89(79)100)102(67-33-41-73(104-4)42-34-67)69-36-44-77-75-20-8-10-22-81(75)95(87(77)55-69)84-25-13-17-29-92(84)106-93-30-18-14-26-85(93)95/h5-57,61-62H,1-2,58-60H2,3-4H3/q+2
InChIKeyPLVOFSWAGPRLNY-UHFFFAOYSA-N
MW1374.66 g/mol
LogP21.21
Rot. Bonds16

About 9-[[3,5-bis[(3-ethenylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-di(spiro[fluorene-9,9'-xanthene]-2-yl)carbazole-2,7-diamine

9-[[3,5-bis[(3-ethenylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-di(spiro[fluorene-9,9'-xanthene]-2-yl)carbazole-2,7-diamine (PubChem CID 155159065) has the molecular formula C95H71N7O4+2 and a molecular weight of 1374.66 g/mol. Its IUPAC name is 9-[[3,5-bis[(3-ethenylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-di(spiro[fluorene-9,9'-xanthene]-2-yl)carbazole-2,7-diamine.

Molecular Properties

Compound Name9-[[3,5-bis[(3-ethenylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-di(spiro[fluorene-9,9'-xanthene]-2-yl)carbazole-2,7-diamine
PubChem CID155159065
Molecular FormulaC95H71N7O4+2
Molecular Weight1374.66 g/mol
Exact Mass1373.56
IUPAC Name9-[[3,5-bis[(3-ethenylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-di(spiro[fluorene-9,9'-xanthene]-2-yl)carbazole-2,7-diamine
SMILESC=C[n+]1ccn(Cc2cc(Cn3cc[n+](C=C)c3)cc(Cn3c4cc(N(c5ccc(OC)cc5)c5ccc6c(c5)C5(c7ccccc7Oc7ccccc75)c5ccccc5-6)ccc4c4ccc(N(c5ccc(OC)cc5)c5ccc6c(c5)C5(c7ccccc7Oc7ccccc75)c5ccccc5-6)cc43)c2)c1
InChIInChI=1S/C95H71N7O4/c1-5-96-47-49-98(61-96)58-63-51-64(59-99-50-48-97(6-2)62-99)53-65(52-63)60-100-88-56-70(101(66-31-39-72(103-3)40-32-66)68-35-43-76-74-19-7-9-21-80(74)94(86(76)54-68)82-23-11-15-27-90(82)105-91-28-16-12-24-83(91)94)37-45-78(88)79-46-38-71(57-89(79)100)102(67-33-41-73(104-4)42-34-67)69-36-44-77-75-20-8-10-22-81(75)95(87(77)55-69)84-25-13-17-29-92(84)106-93-30-18-14-26-85(93)95/h5-57,61-62H,1-2,58-60H2,3-4H3/q+2
InChIKeyPLVOFSWAGPRLNY-UHFFFAOYSA-N
XLogP21.21
TPSA65.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001374.66
LogP ≤ 521.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[[3,5-bis[(3-ethenylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-di(spiro[fluorene-9,9'-xanthene]-2-yl)carbazole-2,7-diamine?
The IUPAC name of 9-[[3,5-bis[(3-ethenylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-di(spiro[fluorene-9,9'-xanthene]-2-yl)carbazole-2,7-diamine (CID 155159065) is 9-[[3,5-bis[(3-ethenylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-di(spiro[fluorene-9,9'-xanthene]-2-yl)carbazole-2,7-diamine.
What is the SMILES notation for 9-[[3,5-bis[(3-ethenylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-di(spiro[fluorene-9,9'-xanthene]-2-yl)carbazole-2,7-diamine?
The canonical SMILES for 9-[[3,5-bis[(3-ethenylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-di(spiro[fluorene-9,9'-xanthene]-2-yl)carbazole-2,7-diamine is C=C[n+]1ccn(Cc2cc(Cn3cc[n+](C=C)c3)cc(Cn3c4cc(N(c5ccc(OC)cc5)c5ccc6c(c5)C5(c7ccccc7Oc7ccccc75)c5ccccc5-6)ccc4c4ccc(N(c5ccc(OC)cc5)c5ccc6c(c5)C5(c7ccccc7Oc7ccccc75)c5ccccc5-6)cc43)c2)c1.
What is the InChIKey of 9-[[3,5-bis[(3-ethenylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-di(spiro[fluorene-9,9'-xanthene]-2-yl)carbazole-2,7-diamine?
The InChIKey is PLVOFSWAGPRLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H71N7O4/c1-5-96-47-49-98(61-96)58-63-51-64(59-99-50-48-97(6-2)62-99)53-65(52-63)60-100-88-56-70(101(66-31-39-72(103-3)40-32-66)68-35-43-76-74-19-7-9-21-80(74)94(86(76)54-68)82-23-11-15-27-90(82)105-91-28-16-12-24-83(91)94)37-45-78(88)79-46-38-71(57-89(79)100)102(67-33-41-73(104-4)42-34-67)69-36-44-77-75-20-8-10-22-81(75)95(87(77)55-69)84-25-13-17-29-92(84)106-93-30-18-14-26-85(93)95/h5-57,61-62H,1-2,58-60H2,3-4H3/q+2.
What are the key properties of 9-[[3,5-bis[(3-ethenylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-di(spiro[fluorene-9,9'-xanthene]-2-yl)carbazole-2,7-diamine?
9-[[3,5-bis[(3-ethenylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-di(spiro[fluorene-9,9'-xanthene]-2-yl)carbazole-2,7-diamine has a molecular weight of 1374.66 g/mol, XLogP of 21.21, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[3,5-bis[(3-ethenylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-2-N,7-N-bis(4-methoxyphenyl)-2-N,7-N-di(spiro[fluorene-9,9'-xanthene]-2-yl)carbazole-2,7-diamine is sourced from PubChem (CID 155159065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).