2-(7-bromo-9,9-diethylfluoren-2-yl)-1,4-diphenyltriphenylene

C47H35Br — CID 142742003

IUPAC2-(7-bromo-9,9-diethylfluoren-2-yl)-1,4-diphenyltriphenylene
SMILESCCC1(CC)c2cc(Br)ccc2-c2ccc(-c3cc(-c4ccccc4)c4c5ccccc5c5ccccc5c4c3-c3ccccc3)cc21
InChIInChI=1S/C47H35Br/c1-3-47(4-2)42-27-32(23-25-36(42)37-26-24-33(48)28-43(37)47)41-29-40(30-15-7-5-8-16-30)45-38-21-13-11-19-34(38)35-20-12-14-22-39(35)46(45)44(41)31-17-9-6-10-18-31/h5-29H,3-4H2,1-2H3
InChIKeyGNQHTZILCUDWDX-UHFFFAOYSA-N
MW679.70 g/mol
LogP14.00
Rot. Bonds5

About 2-(7-bromo-9,9-diethylfluoren-2-yl)-1,4-diphenyltriphenylene

2-(7-bromo-9,9-diethylfluoren-2-yl)-1,4-diphenyltriphenylene (PubChem CID 142742003) has the molecular formula C47H35Br and a molecular weight of 679.70 g/mol. Its IUPAC name is 2-(7-bromo-9,9-diethylfluoren-2-yl)-1,4-diphenyltriphenylene.

Molecular Properties

Compound Name2-(7-bromo-9,9-diethylfluoren-2-yl)-1,4-diphenyltriphenylene
PubChem CID142742003
Molecular FormulaC47H35Br
Molecular Weight679.70 g/mol
Exact Mass678.19
IUPAC Name2-(7-bromo-9,9-diethylfluoren-2-yl)-1,4-diphenyltriphenylene
SMILESCCC1(CC)c2cc(Br)ccc2-c2ccc(-c3cc(-c4ccccc4)c4c5ccccc5c5ccccc5c4c3-c3ccccc3)cc21
InChIInChI=1S/C47H35Br/c1-3-47(4-2)42-27-32(23-25-36(42)37-26-24-33(48)28-43(37)47)41-29-40(30-15-7-5-8-16-30)45-38-21-13-11-19-34(38)35-20-12-14-22-39(35)46(45)44(41)31-17-9-6-10-18-31/h5-29H,3-4H2,1-2H3
InChIKeyGNQHTZILCUDWDX-UHFFFAOYSA-N
XLogP14.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.70
LogP ≤ 514.00
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-[9,9-diethyl-7-(10-phenylanthracen-9-yl)fluoren-2-yl]-10-phenylanthracene
CID 20822281
1,2,4-triphenyltriphenylene
CID 58820754
23,23-diethyl-20-(10-phenylanthracen-9-yl)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(22),18,20-dodecaene
CID 123175409
2-[3,5-bis(1,4-diphenyltriphenylen-2-yl)phenyl]-1,4-diphenyltriphenylene
CID 123450993
7-bromo-9,9-diethyl-N,N-diphenylfluoren-2-amine
CID 18694816
bis(10,10-diethyl-14,21-diphenyl-7-(12-phenylchrysen-6-yl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene);10,10-dimethyl-14,21-diphenyl-7-(9-phenylpyren-4-yl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene
CID 161229352
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-N,5,6,8-tetraphenyltriphenylen-2-amine;N-(3-naphthalen-1-ylphenyl)-N,5,6,8-tetraphenyltriphenylen-2-amine
CID 158527440
10,21-dibromo-3,6-diphenyl-4-[5-phenyl-2-(4-phenylphenyl)phenyl]hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2(7),3,5,8,10,12(24),13,15,17,19(23),20-dodecaene
CID 155342201
4-[7-(9,9-dimethylfluoren-2-yl)-3,4,10-triphenyltriphenylen-1-yl]-N,N-diphenylaniline
CID 59307951
2-[9,9-bis(3-methylbutyl)fluoren-2-yl]-7-[7-bromo-9,9-bis(3-methylbutyl)fluoren-2-yl]-9,9-diethylfluorene
CID 59801302
2-bromo-6,6,12,12-tetramethyl-8-(2-phenylphenyl)indeno[1,2-b]fluorene
CID 86722507
9,9-dimethyl-N,N-dinaphthalen-2-yl-7-(5,6,8-triphenyltriphenylen-2-yl)fluoren-2-amine
CID 59308268

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-9,9-diethylfluoren-2-yl)-1,4-diphenyltriphenylene?
The IUPAC name of 2-(7-bromo-9,9-diethylfluoren-2-yl)-1,4-diphenyltriphenylene (CID 142742003) is 2-(7-bromo-9,9-diethylfluoren-2-yl)-1,4-diphenyltriphenylene.
What is the SMILES notation for 2-(7-bromo-9,9-diethylfluoren-2-yl)-1,4-diphenyltriphenylene?
The canonical SMILES for 2-(7-bromo-9,9-diethylfluoren-2-yl)-1,4-diphenyltriphenylene is CCC1(CC)c2cc(Br)ccc2-c2ccc(-c3cc(-c4ccccc4)c4c5ccccc5c5ccccc5c4c3-c3ccccc3)cc21.
What is the InChIKey of 2-(7-bromo-9,9-diethylfluoren-2-yl)-1,4-diphenyltriphenylene?
The InChIKey is GNQHTZILCUDWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H35Br/c1-3-47(4-2)42-27-32(23-25-36(42)37-26-24-33(48)28-43(37)47)41-29-40(30-15-7-5-8-16-30)45-38-21-13-11-19-34(38)35-20-12-14-22-39(35)46(45)44(41)31-17-9-6-10-18-31/h5-29H,3-4H2,1-2H3.
What are the key properties of 2-(7-bromo-9,9-diethylfluoren-2-yl)-1,4-diphenyltriphenylene?
2-(7-bromo-9,9-diethylfluoren-2-yl)-1,4-diphenyltriphenylene has a molecular weight of 679.70 g/mol, XLogP of 14.00, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-9,9-diethylfluoren-2-yl)-1,4-diphenyltriphenylene is sourced from PubChem (CID 142742003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).