2'-(2-isocyanophenyl)-9-phenylspiro[9H-anthracene-10,9'-fluorene]

C39H25N — CID 140806267

IUPAC2'-(2-isocyanophenyl)-9-phenylspiro[9H-anthracene-10,9'-fluorene]
SMILES[C-]#[N+]c1ccccc1-c1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2C(c2ccccc2)c2ccccc21
InChIInChI=1S/C39H25N/c1-40-37-22-12-8-15-28(37)27-23-24-30-29-16-5-9-19-33(29)39(36(30)25-27)34-20-10-6-17-31(34)38(26-13-3-2-4-14-26)32-18-7-11-21-35(32)39/h2-25,38H
InChIKeyXYMQESWGUANADS-UHFFFAOYSA-N
MW507.64 g/mol
LogP9.76
Rot. Bonds2

About 2'-(2-isocyanophenyl)-9-phenylspiro[9H-anthracene-10,9'-fluorene]

2'-(2-isocyanophenyl)-9-phenylspiro[9H-anthracene-10,9'-fluorene] (PubChem CID 140806267) has the molecular formula C39H25N and a molecular weight of 507.64 g/mol. Its IUPAC name is 2'-(2-isocyanophenyl)-9-phenylspiro[9H-anthracene-10,9'-fluorene].

Molecular Properties

Compound Name2'-(2-isocyanophenyl)-9-phenylspiro[9H-anthracene-10,9'-fluorene]
PubChem CID140806267
Molecular FormulaC39H25N
Molecular Weight507.64 g/mol
Exact Mass507.20
IUPAC Name2'-(2-isocyanophenyl)-9-phenylspiro[9H-anthracene-10,9'-fluorene]
SMILES[C-]#[N+]c1ccccc1-c1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2C(c2ccccc2)c2ccccc21
InChIInChI=1S/C39H25N/c1-40-37-22-12-8-15-28(37)27-23-24-30-29-16-5-9-19-33(29)39(36(30)25-27)34-20-10-6-17-31(34)38(26-13-3-2-4-14-26)32-18-7-11-21-35(32)39/h2-25,38H
InChIKeyXYMQESWGUANADS-UHFFFAOYSA-N
XLogP9.76
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.64
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3'-(2-isocyanophenyl)spiro[fluorene-9,9'-xanthene]
CID 140947233
4-[4-(5-isocyano-9,9'-spirobi[fluorene]-2-yl)phenyl]-2,6-diphenylpyrimidine
CID 162775789
2-[3-(5-isocyano-9,9'-spirobi[fluorene]-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 162775713
2-[2,3,4,5,6-pentakis(9,9'-spirobi[fluorene]-2-yl)phenyl]-9,9'-spirobi[fluorene]
CID 101469787
2',7'-bis(9,9'-spirobi[fluorene]-1'-yl)-9,9'-spirobi[fluorene]
CID 141243906
2-[4-(3,5-diphenylphenyl)phenyl]-9,9'-spirobi[fluorene]
CID 140831168
2,4-diphenyl-6-[11-[4-phenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazin-2-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-1,3,5-triazine
CID 165150876
2,3-bis(9,9'-spirobi[fluorene]-2-yl)aniline
CID 90756938
2-[4-(6-isocyano-9,9'-spirobi[fluorene]-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 162776400
2'-(4-bromophenyl)-7'-phenyl-9,9'-spirobi[fluorene]
CID 142716244
4-[9,9-diphenyl-3-(9-phenyl-9H-fluoren-3-yl)fluoren-2-yl]-N,N-diphenylaniline
CID 137413930
9-[3-(9H-fluoren-9-yl)phenyl]-9-phenylfluorene
CID 123461453

Frequently Asked Questions

What is the IUPAC name of 2'-(2-isocyanophenyl)-9-phenylspiro[9H-anthracene-10,9'-fluorene]?
The IUPAC name of 2'-(2-isocyanophenyl)-9-phenylspiro[9H-anthracene-10,9'-fluorene] (CID 140806267) is 2'-(2-isocyanophenyl)-9-phenylspiro[9H-anthracene-10,9'-fluorene].
What is the SMILES notation for 2'-(2-isocyanophenyl)-9-phenylspiro[9H-anthracene-10,9'-fluorene]?
The canonical SMILES for 2'-(2-isocyanophenyl)-9-phenylspiro[9H-anthracene-10,9'-fluorene] is [C-]#[N+]c1ccccc1-c1ccc2c(c1)C1(c3ccccc3-2)c2ccccc2C(c2ccccc2)c2ccccc21.
What is the InChIKey of 2'-(2-isocyanophenyl)-9-phenylspiro[9H-anthracene-10,9'-fluorene]?
The InChIKey is XYMQESWGUANADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25N/c1-40-37-22-12-8-15-28(37)27-23-24-30-29-16-5-9-19-33(29)39(36(30)25-27)34-20-10-6-17-31(34)38(26-13-3-2-4-14-26)32-18-7-11-21-35(32)39/h2-25,38H.
What are the key properties of 2'-(2-isocyanophenyl)-9-phenylspiro[9H-anthracene-10,9'-fluorene]?
2'-(2-isocyanophenyl)-9-phenylspiro[9H-anthracene-10,9'-fluorene] has a molecular weight of 507.64 g/mol, XLogP of 9.76, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(2-isocyanophenyl)-9-phenylspiro[9H-anthracene-10,9'-fluorene] is sourced from PubChem (CID 140806267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).