3-[7'-(2-phenylbenzimidazol-1-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]benzene-1,2-diamine

C44H30N4O — CID 155157155

IUPAC3-[7'-(2-phenylbenzimidazol-1-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]benzene-1,2-diamine
SMILESNc1cccc(-c2cccc3c2Oc2ccc(-n4c(-c5ccccc5)nc5ccccc54)cc2C32c3ccccc3-c3ccccc32)c1N
InChIInChI=1S/C44H30N4O/c45-37-21-11-16-31(41(37)46)32-17-10-20-35-42(32)49-40-25-24-28(48-39-23-9-8-22-38(39)47-43(48)27-12-2-1-3-13-27)26-36(40)44(35)33-18-6-4-14-29(33)30-15-5-7-19-34(30)44/h1-26H,45-46H2
InChIKeyJKVMWCVRRIOEGY-UHFFFAOYSA-N
MW630.75 g/mol
LogP9.99
Rot. Bonds3

About 3-[7'-(2-phenylbenzimidazol-1-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]benzene-1,2-diamine

3-[7'-(2-phenylbenzimidazol-1-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]benzene-1,2-diamine (PubChem CID 155157155) has the molecular formula C44H30N4O and a molecular weight of 630.75 g/mol. Its IUPAC name is 3-[7'-(2-phenylbenzimidazol-1-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-[7'-(2-phenylbenzimidazol-1-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]benzene-1,2-diamine
PubChem CID155157155
Molecular FormulaC44H30N4O
Molecular Weight630.75 g/mol
Exact Mass630.24
IUPAC Name3-[7'-(2-phenylbenzimidazol-1-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]benzene-1,2-diamine
SMILESNc1cccc(-c2cccc3c2Oc2ccc(-n4c(-c5ccccc5)nc5ccccc54)cc2C32c3ccccc3-c3ccccc32)c1N
InChIInChI=1S/C44H30N4O/c45-37-21-11-16-31(41(37)46)32-17-10-20-35-42(32)49-40-25-24-28(48-39-23-9-8-22-38(39)47-43(48)27-12-2-1-3-13-27)26-36(40)44(35)33-18-6-4-14-29(33)30-15-5-7-19-34(30)44/h1-26H,45-46H2
InChIKeyJKVMWCVRRIOEGY-UHFFFAOYSA-N
XLogP9.99
TPSA79.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.75
LogP ≤ 59.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-phenylphenyl)-1-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzimidazole
CID 170942090
1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)-5-[3-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]phenyl]benzimidazole
CID 164783663
1-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-2-phenylbenzimidazole
CID 118688226
1-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-yl]-2-phenylbenzimidazole
CID 118688206
1-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-2-phenylbenzimidazole
CID 153297888
6-[2'-[3-(2-phenylbenzimidazol-1-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]naphthalene-2-carbonitrile
CID 155157107
4-[7-(2-phenylbenzimidazol-1-yl)spiro[fluorene-9,9'-xanthene]-2-yl]benzonitrile
CID 155157095
ethene;1-[4-(7'-naphthalen-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenyl]-2-phenylbenzimidazole
CID 143828948
4-[7'-[2,5-dimethyl-4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]aniline
CID 155157240
4-[5-[4-(1-phenylbenzimidazol-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]aniline
CID 155157165
5-[3-[3-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-amine
CID 155157174
7-[4'-[3-(2-phenylbenzimidazol-1-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-2-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthroline
CID 146343300

Frequently Asked Questions

What is the IUPAC name of 3-[7'-(2-phenylbenzimidazol-1-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]benzene-1,2-diamine?
The IUPAC name of 3-[7'-(2-phenylbenzimidazol-1-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]benzene-1,2-diamine (CID 155157155) is 3-[7'-(2-phenylbenzimidazol-1-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]benzene-1,2-diamine.
What is the SMILES notation for 3-[7'-(2-phenylbenzimidazol-1-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]benzene-1,2-diamine?
The canonical SMILES for 3-[7'-(2-phenylbenzimidazol-1-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]benzene-1,2-diamine is Nc1cccc(-c2cccc3c2Oc2ccc(-n4c(-c5ccccc5)nc5ccccc54)cc2C32c3ccccc3-c3ccccc32)c1N.
What is the InChIKey of 3-[7'-(2-phenylbenzimidazol-1-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]benzene-1,2-diamine?
The InChIKey is JKVMWCVRRIOEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N4O/c45-37-21-11-16-31(41(37)46)32-17-10-20-35-42(32)49-40-25-24-28(48-39-23-9-8-22-38(39)47-43(48)27-12-2-1-3-13-27)26-36(40)44(35)33-18-6-4-14-29(33)30-15-5-7-19-34(30)44/h1-26H,45-46H2.
What are the key properties of 3-[7'-(2-phenylbenzimidazol-1-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]benzene-1,2-diamine?
3-[7'-(2-phenylbenzimidazol-1-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]benzene-1,2-diamine has a molecular weight of 630.75 g/mol, XLogP of 9.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7'-(2-phenylbenzimidazol-1-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]benzene-1,2-diamine is sourced from PubChem (CID 155157155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).