9,9-bis[4-(3-chloro-4-isocyanophenoxy)phenyl]fluorene

C39H22Cl2N2O2 — CID 58769613

IUPAC9,9-bis[4-(3-chloro-4-isocyanophenoxy)phenyl]fluorene
SMILES[C-]#[N+]c1ccc(Oc2ccc(C3(c4ccc(Oc5ccc([N+]#[C-])c(Cl)c5)cc4)c4ccccc4-c4ccccc43)cc2)cc1Cl
InChIInChI=1S/C39H22Cl2N2O2/c1-42-37-21-19-29(23-35(37)40)44-27-15-11-25(12-16-27)39(33-9-5-3-7-31(33)32-8-4-6-10-34(32)39)26-13-17-28(18-14-26)45-30-20-22-38(43-2)36(41)24-30/h3-24H
InChIKeyJPPZRDIVZJZMQF-UHFFFAOYSA-N
MW621.52 g/mol
LogP12.04
Rot. Bonds6

About 9,9-bis[4-(3-chloro-4-isocyanophenoxy)phenyl]fluorene

9,9-bis[4-(3-chloro-4-isocyanophenoxy)phenyl]fluorene (PubChem CID 58769613) has the molecular formula C39H22Cl2N2O2 and a molecular weight of 621.52 g/mol. Its IUPAC name is 9,9-bis[4-(3-chloro-4-isocyanophenoxy)phenyl]fluorene.

Molecular Properties

Compound Name9,9-bis[4-(3-chloro-4-isocyanophenoxy)phenyl]fluorene
PubChem CID58769613
Molecular FormulaC39H22Cl2N2O2
Molecular Weight621.52 g/mol
Exact Mass620.11
IUPAC Name9,9-bis[4-(3-chloro-4-isocyanophenoxy)phenyl]fluorene
SMILES[C-]#[N+]c1ccc(Oc2ccc(C3(c4ccc(Oc5ccc([N+]#[C-])c(Cl)c5)cc4)c4ccccc4-c4ccccc43)cc2)cc1Cl
InChIInChI=1S/C39H22Cl2N2O2/c1-42-37-21-19-29(23-35(37)40)44-27-15-11-25(12-16-27)39(33-9-5-3-7-31(33)32-8-4-6-10-34(32)39)26-13-17-28(18-14-26)45-30-20-22-38(43-2)36(41)24-30/h3-24H
InChIKeyJPPZRDIVZJZMQF-UHFFFAOYSA-N
XLogP12.04
TPSA27.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.52
LogP ≤ 512.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-[9-[4-[3-(aminomethoxy)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenoxy]methanamine
CID 139970952
4-[4-[9-[4-(4-cyanophenoxy)phenyl]fluoren-9-yl]phenoxy]benzonitrile
CID 16744152
[4-[4-[9-[4-[4-(3-chlorobenzoyl)phenoxy]phenyl]fluoren-9-yl]phenoxy]phenyl]-(3-chlorophenyl)methanone
CID 58769608
9,9-bis(4-methoxyphenyl)fluorene;ethane
CID 159536685
N-[4-[4-[9-[4-(4-acetamidophenoxy)phenyl]fluoren-9-yl]phenoxy]phenyl]acetamide
CID 158305023
3-[4-[4-(3-aminophenoxy)phenyl]sulfonylphenoxy]aniline;4-[9-(4-aminophenyl)fluoren-9-yl]aniline
CID 162169591
2-[4-[9-[4-(2-amino-4-methylphenoxy)phenyl]fluoren-9-yl]phenoxy]-5-methylaniline
CID 67411083
[4-[9-(4-cyanatophenyl)fluoren-9-yl]phenyl] cyanate
CID 2832082
9,9-bis(4-propoxyphenyl)fluorene;ethane
CID 90994081
9-(2-phenylethynyl)-9-[4-[4-[9-(2-phenylethynyl)fluoren-9-yl]phenoxy]phenyl]fluorene
CID 153299284
9-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)phenyl]-N-[4-[4-(N-[9-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyloxy)phenyl]-9-naphthalen-2-ylfluoren-2-yl]anilino)phenyl]phenyl]-9-naphthalen-2-yl-N-phenylfluoren-2-amine
CID 146516566
2-[9-phenyl-3-(10-phenyl-10-pyridin-2-ylspiro[anthracene-9,9'-fluorene]-2-yl)oxyspiro[anthracene-10,9'-fluorene]-9-yl]pyridine
CID 140743379

Frequently Asked Questions

What is the IUPAC name of 9,9-bis[4-(3-chloro-4-isocyanophenoxy)phenyl]fluorene?
The IUPAC name of 9,9-bis[4-(3-chloro-4-isocyanophenoxy)phenyl]fluorene (CID 58769613) is 9,9-bis[4-(3-chloro-4-isocyanophenoxy)phenyl]fluorene.
What is the SMILES notation for 9,9-bis[4-(3-chloro-4-isocyanophenoxy)phenyl]fluorene?
The canonical SMILES for 9,9-bis[4-(3-chloro-4-isocyanophenoxy)phenyl]fluorene is [C-]#[N+]c1ccc(Oc2ccc(C3(c4ccc(Oc5ccc([N+]#[C-])c(Cl)c5)cc4)c4ccccc4-c4ccccc43)cc2)cc1Cl.
What is the InChIKey of 9,9-bis[4-(3-chloro-4-isocyanophenoxy)phenyl]fluorene?
The InChIKey is JPPZRDIVZJZMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22Cl2N2O2/c1-42-37-21-19-29(23-35(37)40)44-27-15-11-25(12-16-27)39(33-9-5-3-7-31(33)32-8-4-6-10-34(32)39)26-13-17-28(18-14-26)45-30-20-22-38(43-2)36(41)24-30/h3-24H.
What are the key properties of 9,9-bis[4-(3-chloro-4-isocyanophenoxy)phenyl]fluorene?
9,9-bis[4-(3-chloro-4-isocyanophenoxy)phenyl]fluorene has a molecular weight of 621.52 g/mol, XLogP of 12.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-bis[4-(3-chloro-4-isocyanophenoxy)phenyl]fluorene is sourced from PubChem (CID 58769613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).