2-(4-chloro-2-phenanthren-9-ylphenyl)-9,9'-spirobi[fluorene]

C45H27Cl — CID 139546668

IUPAC2-(4-chloro-2-phenanthren-9-ylphenyl)-9,9'-spirobi[fluorene]
SMILESClc1ccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)c(-c2cc3ccccc3c3ccccc23)c1
InChIInChI=1S/C45H27Cl/c46-30-22-24-32(40(27-30)39-25-28-11-1-2-12-31(28)33-13-3-4-14-34(33)39)29-21-23-38-37-17-7-10-20-43(37)45(44(38)26-29)41-18-8-5-15-35(41)36-16-6-9-19-42(36)45/h1-27H
InChIKeyGNKBIPOSEUHYEF-UHFFFAOYSA-N
MW603.16 g/mol
LogP12.32
Rot. Bonds2

About 2-(4-chloro-2-phenanthren-9-ylphenyl)-9,9'-spirobi[fluorene]

2-(4-chloro-2-phenanthren-9-ylphenyl)-9,9'-spirobi[fluorene] (PubChem CID 139546668) has the molecular formula C45H27Cl and a molecular weight of 603.16 g/mol. Its IUPAC name is 2-(4-chloro-2-phenanthren-9-ylphenyl)-9,9'-spirobi[fluorene].

Molecular Properties

Compound Name2-(4-chloro-2-phenanthren-9-ylphenyl)-9,9'-spirobi[fluorene]
PubChem CID139546668
Molecular FormulaC45H27Cl
Molecular Weight603.16 g/mol
Exact Mass602.18
IUPAC Name2-(4-chloro-2-phenanthren-9-ylphenyl)-9,9'-spirobi[fluorene]
SMILESClc1ccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)c(-c2cc3ccccc3c3ccccc23)c1
InChIInChI=1S/C45H27Cl/c46-30-22-24-32(40(27-30)39-25-28-11-1-2-12-31(28)33-13-3-4-14-34(33)39)29-21-23-38-37-17-7-10-20-43(37)45(44(38)26-29)41-18-8-5-15-35(41)36-16-6-9-19-42(36)45/h1-27H
InChIKeyGNKBIPOSEUHYEF-UHFFFAOYSA-N
XLogP12.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.16
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

9-[4-chloro-2-(9,9-diphenylfluoren-3-yl)phenyl]phenanthrene
CID 139546670
2-(4-chlorophenyl)spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]
CID 130264027
2'-benzo[a]anthracen-8-yl-7'-benzo[a]anthracen-11-yl-9,9'-spirobi[fluorene]
CID 123728298
2-naphthalen-1-ylspiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaene]
CID 140873354
9-phenanthren-9-yl-3-[4-[7'-[4-(9-phenanthren-9-ylcarbazol-3-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]carbazole
CID 59236178
CID 102192841
CID 102192841
CID 140863592
CID 140863592
9-[2-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]phenyl]phenanthrene
CID 58569156
2-[2,3,4,5,6-pentakis(9,9'-spirobi[fluorene]-2-yl)phenyl]-9,9'-spirobi[fluorene]
CID 101469787
9-phenanthren-9-yl-3-[6-[7'-[6-(9-phenanthren-9-ylcarbazol-3-yl)naphthalen-2-yl]-9,9'-spirobi[fluorene]-2'-yl]naphthalen-2-yl]carbazole
CID 59236774
7'-(10-phenanthren-9-ylanthracen-9-yl)-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 90194777
3,6-dichlorospiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]
CID 130265363

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-phenanthren-9-ylphenyl)-9,9'-spirobi[fluorene]?
The IUPAC name of 2-(4-chloro-2-phenanthren-9-ylphenyl)-9,9'-spirobi[fluorene] (CID 139546668) is 2-(4-chloro-2-phenanthren-9-ylphenyl)-9,9'-spirobi[fluorene].
What is the SMILES notation for 2-(4-chloro-2-phenanthren-9-ylphenyl)-9,9'-spirobi[fluorene]?
The canonical SMILES for 2-(4-chloro-2-phenanthren-9-ylphenyl)-9,9'-spirobi[fluorene] is Clc1ccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)c(-c2cc3ccccc3c3ccccc23)c1.
What is the InChIKey of 2-(4-chloro-2-phenanthren-9-ylphenyl)-9,9'-spirobi[fluorene]?
The InChIKey is GNKBIPOSEUHYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27Cl/c46-30-22-24-32(40(27-30)39-25-28-11-1-2-12-31(28)33-13-3-4-14-34(33)39)29-21-23-38-37-17-7-10-20-43(37)45(44(38)26-29)41-18-8-5-15-35(41)36-16-6-9-19-42(36)45/h1-27H.
What are the key properties of 2-(4-chloro-2-phenanthren-9-ylphenyl)-9,9'-spirobi[fluorene]?
2-(4-chloro-2-phenanthren-9-ylphenyl)-9,9'-spirobi[fluorene] has a molecular weight of 603.16 g/mol, XLogP of 12.32, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-phenanthren-9-ylphenyl)-9,9'-spirobi[fluorene] is sourced from PubChem (CID 139546668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).