2'-[3-(3-isocyanophenyl)phenyl]spiro[fluorene-9,9'-xanthene]

C38H23NO — CID 140947310

IUPAC2'-[3-(3-isocyanophenyl)phenyl]spiro[fluorene-9,9'-xanthene]
SMILES[C-]#[N+]c1cccc(-c2cccc(-c3ccc4c(c3)C3(c5ccccc5O4)c4ccccc4-c4ccccc43)c2)c1
InChIInChI=1S/C38H23NO/c1-39-29-13-9-12-27(23-29)25-10-8-11-26(22-25)28-20-21-37-35(24-28)38(34-18-6-7-19-36(34)40-37)32-16-4-2-14-30(32)31-15-3-5-17-33(31)38/h2-24H
InChIKeyIHXUGPRNUVRQSW-UHFFFAOYSA-N
MW509.61 g/mol
LogP10.04
Rot. Bonds2

About 2'-[3-(3-isocyanophenyl)phenyl]spiro[fluorene-9,9'-xanthene]

2'-[3-(3-isocyanophenyl)phenyl]spiro[fluorene-9,9'-xanthene] (PubChem CID 140947310) has the molecular formula C38H23NO and a molecular weight of 509.61 g/mol. Its IUPAC name is 2'-[3-(3-isocyanophenyl)phenyl]spiro[fluorene-9,9'-xanthene].

Molecular Properties

Compound Name2'-[3-(3-isocyanophenyl)phenyl]spiro[fluorene-9,9'-xanthene]
PubChem CID140947310
Molecular FormulaC38H23NO
Molecular Weight509.61 g/mol
Exact Mass509.18
IUPAC Name2'-[3-(3-isocyanophenyl)phenyl]spiro[fluorene-9,9'-xanthene]
SMILES[C-]#[N+]c1cccc(-c2cccc(-c3ccc4c(c3)C3(c5ccccc5O4)c4ccccc4-c4ccccc43)c2)c1
InChIInChI=1S/C38H23NO/c1-39-29-13-9-12-27(23-29)25-10-8-11-26(22-25)28-20-21-37-35(24-28)38(34-18-6-7-19-36(34)40-37)32-16-4-2-14-30(32)31-15-3-5-17-33(31)38/h2-24H
InChIKeyIHXUGPRNUVRQSW-UHFFFAOYSA-N
XLogP10.04
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.61
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2'-(4-isocyanophenyl)spiro[fluorene-9,9'-xanthene]-2-yl]phenyl]-4,6-diphenylpyrimidine
CID 156675428
2'-(3-naphthalen-1-ylphenyl)spiro[fluorene-9,9'-xanthene]
CID 177298671
5-(3-isocyanophenyl)-14-(3-methylphenyl)spiro[tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-2,9'-xanthene]
CID 160966397
2-phenyl-4-[3-(4-phenylphenyl)phenyl]-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazine
CID 139521184
2,4-bis(3-phenylphenyl)-6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 130378933
2-phenyl-4-(3-phenylphenyl)-6-[3-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)phenyl]pyrimidine
CID 130380047
4,6-bis(4-phenylphenyl)-2-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 140947292
2',7'-diphenyl-9,9'-spirobi[xanthene]
CID 118698131
4-phenyl-6-(3-phenylphenyl)-2-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 130379969
4-phenyl-6-(3-phenylphenyl)-2-[4-[7'-[3-[4-[6-(4-phenylphenyl)-2-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidin-4-yl]phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]pyrimidine
CID 155443385
4-phenyl-6-(3-phenylphenyl)-2-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 140947343
2-phenyl-4-(3-phenylphenyl)-6-(4-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 130379672

Frequently Asked Questions

What is the IUPAC name of 2'-[3-(3-isocyanophenyl)phenyl]spiro[fluorene-9,9'-xanthene]?
The IUPAC name of 2'-[3-(3-isocyanophenyl)phenyl]spiro[fluorene-9,9'-xanthene] (CID 140947310) is 2'-[3-(3-isocyanophenyl)phenyl]spiro[fluorene-9,9'-xanthene].
What is the SMILES notation for 2'-[3-(3-isocyanophenyl)phenyl]spiro[fluorene-9,9'-xanthene]?
The canonical SMILES for 2'-[3-(3-isocyanophenyl)phenyl]spiro[fluorene-9,9'-xanthene] is [C-]#[N+]c1cccc(-c2cccc(-c3ccc4c(c3)C3(c5ccccc5O4)c4ccccc4-c4ccccc43)c2)c1.
What is the InChIKey of 2'-[3-(3-isocyanophenyl)phenyl]spiro[fluorene-9,9'-xanthene]?
The InChIKey is IHXUGPRNUVRQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23NO/c1-39-29-13-9-12-27(23-29)25-10-8-11-26(22-25)28-20-21-37-35(24-28)38(34-18-6-7-19-36(34)40-37)32-16-4-2-14-30(32)31-15-3-5-17-33(31)38/h2-24H.
What are the key properties of 2'-[3-(3-isocyanophenyl)phenyl]spiro[fluorene-9,9'-xanthene]?
2'-[3-(3-isocyanophenyl)phenyl]spiro[fluorene-9,9'-xanthene] has a molecular weight of 509.61 g/mol, XLogP of 10.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[3-(3-isocyanophenyl)phenyl]spiro[fluorene-9,9'-xanthene] is sourced from PubChem (CID 140947310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).