4-[2-(1,10-phenanthrolin-2-yl)-9,9-diphenylfluoren-3-yl]benzonitrile

C44H27N3 — CID 142453679

IUPAC4-[2-(1,10-phenanthrolin-2-yl)-9,9-diphenylfluoren-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc3c(cc2-c2ccc4ccc5cccnc5c4n2)C(c2ccccc2)(c2ccccc2)c2ccccc2-3)cc1
InChIInChI=1S/C44H27N3/c45-28-29-17-19-30(20-18-29)36-26-37-35-15-7-8-16-39(35)44(33-11-3-1-4-12-33,34-13-5-2-6-14-34)40(37)27-38(36)41-24-23-32-22-21-31-10-9-25-46-42(31)43(32)47-41/h1-27H
InChIKeyJOFNUQFJTWEOEF-UHFFFAOYSA-N
MW597.72 g/mol
LogP10.35
Rot. Bonds4

About 4-[2-(1,10-phenanthrolin-2-yl)-9,9-diphenylfluoren-3-yl]benzonitrile

4-[2-(1,10-phenanthrolin-2-yl)-9,9-diphenylfluoren-3-yl]benzonitrile (PubChem CID 142453679) has the molecular formula C44H27N3 and a molecular weight of 597.72 g/mol. Its IUPAC name is 4-[2-(1,10-phenanthrolin-2-yl)-9,9-diphenylfluoren-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(1,10-phenanthrolin-2-yl)-9,9-diphenylfluoren-3-yl]benzonitrile
PubChem CID142453679
Molecular FormulaC44H27N3
Molecular Weight597.72 g/mol
Exact Mass597.22
IUPAC Name4-[2-(1,10-phenanthrolin-2-yl)-9,9-diphenylfluoren-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc3c(cc2-c2ccc4ccc5cccnc5c4n2)C(c2ccccc2)(c2ccccc2)c2ccccc2-3)cc1
InChIInChI=1S/C44H27N3/c45-28-29-17-19-30(20-18-29)36-26-37-35-15-7-8-16-39(35)44(33-11-3-1-4-12-33,34-13-5-2-6-14-34)40(37)27-38(36)41-24-23-32-22-21-31-10-9-25-46-42(31)43(32)47-41/h1-27H
InChIKeyJOFNUQFJTWEOEF-UHFFFAOYSA-N
XLogP10.35
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.72
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-[3-(1,10-phenanthrolin-2-yl)-9,9-diphenylfluoren-2-yl]benzonitrile
CID 142453638
2-(9,9-diphenyl-2-quinolin-6-ylfluoren-3-yl)-1,10-phenanthroline
CID 142453620
2-phenyl-9-(2,9,9-triphenylfluoren-3-yl)-1,10-phenanthroline
CID 142453659
2-(2-anthracen-9-yl-9,9-diphenylfluoren-3-yl)-1,10-phenanthroline
CID 142453502
4-[3-[3-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]naphthalen-2-yl]benzonitrile
CID 146654295
2-[9-cyclohepta-1,3,6-trien-1-yl-9-phenyl-2-(4-phenylphenyl)fluoren-3-yl]-1,10-phenanthroline
CID 142453612
4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9-diphenylfluoren-2-yl]phenyl]benzonitrile
CID 137413695
4-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-3-yl]benzonitrile
CID 146367825
4-[9,9-diphenyl-3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]fluoren-2-yl]benzonitrile;4-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-3-yl]benzonitrile;4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-diphenylfluoren-2-yl]benzonitrile
CID 159116328
2-[4-(9,9-diphenyl-2-pyridin-2-ylfluoren-3-yl)phenyl]pyridine
CID 142453488
2-[9,9-diphenyl-2-(4-pyridin-2-ylphenyl)fluoren-3-yl]benzonitrile
CID 142453663
2-(10,10-diphenyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)-1,10-phenanthroline
CID 138573838

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,10-phenanthrolin-2-yl)-9,9-diphenylfluoren-3-yl]benzonitrile?
The IUPAC name of 4-[2-(1,10-phenanthrolin-2-yl)-9,9-diphenylfluoren-3-yl]benzonitrile (CID 142453679) is 4-[2-(1,10-phenanthrolin-2-yl)-9,9-diphenylfluoren-3-yl]benzonitrile.
What is the SMILES notation for 4-[2-(1,10-phenanthrolin-2-yl)-9,9-diphenylfluoren-3-yl]benzonitrile?
The canonical SMILES for 4-[2-(1,10-phenanthrolin-2-yl)-9,9-diphenylfluoren-3-yl]benzonitrile is N#Cc1ccc(-c2cc3c(cc2-c2ccc4ccc5cccnc5c4n2)C(c2ccccc2)(c2ccccc2)c2ccccc2-3)cc1.
What is the InChIKey of 4-[2-(1,10-phenanthrolin-2-yl)-9,9-diphenylfluoren-3-yl]benzonitrile?
The InChIKey is JOFNUQFJTWEOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N3/c45-28-29-17-19-30(20-18-29)36-26-37-35-15-7-8-16-39(35)44(33-11-3-1-4-12-33,34-13-5-2-6-14-34)40(37)27-38(36)41-24-23-32-22-21-31-10-9-25-46-42(31)43(32)47-41/h1-27H.
What are the key properties of 4-[2-(1,10-phenanthrolin-2-yl)-9,9-diphenylfluoren-3-yl]benzonitrile?
4-[2-(1,10-phenanthrolin-2-yl)-9,9-diphenylfluoren-3-yl]benzonitrile has a molecular weight of 597.72 g/mol, XLogP of 10.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,10-phenanthrolin-2-yl)-9,9-diphenylfluoren-3-yl]benzonitrile is sourced from PubChem (CID 142453679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).