1-bromo-3,8-bis(9,9-dimethylfluoren-2-yl)-6-phenylpyrene

C52H37Br — CID 88981001

IUPAC1-bromo-3,8-bis(9,9-dimethylfluoren-2-yl)-6-phenylpyrene
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(Br)c4ccc5c(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc(-c6ccccc6)c6ccc3c4c65)cc21
InChIInChI=1S/C52H37Br/c1-51(2)44-16-10-8-14-33(44)35-20-18-31(26-46(35)51)42-28-41(30-12-6-5-7-13-30)37-22-23-39-43(29-48(53)40-25-24-38(42)49(37)50(39)40)32-19-21-36-34-15-9-11-17-45(34)52(3,4)47(36)27-32/h5-29H,1-4H3
InChIKeySSQKELNMLILIQM-UHFFFAOYSA-N
MW741.77 g/mol
LogP14.96
Rot. Bonds3

About 1-bromo-3,8-bis(9,9-dimethylfluoren-2-yl)-6-phenylpyrene

1-bromo-3,8-bis(9,9-dimethylfluoren-2-yl)-6-phenylpyrene (PubChem CID 88981001) has the molecular formula C52H37Br and a molecular weight of 741.77 g/mol. Its IUPAC name is 1-bromo-3,8-bis(9,9-dimethylfluoren-2-yl)-6-phenylpyrene.

Molecular Properties

Compound Name1-bromo-3,8-bis(9,9-dimethylfluoren-2-yl)-6-phenylpyrene
PubChem CID88981001
Molecular FormulaC52H37Br
Molecular Weight741.77 g/mol
Exact Mass740.21
IUPAC Name1-bromo-3,8-bis(9,9-dimethylfluoren-2-yl)-6-phenylpyrene
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(Br)c4ccc5c(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc(-c6ccccc6)c6ccc3c4c65)cc21
InChIInChI=1S/C52H37Br/c1-51(2)44-16-10-8-14-33(44)35-20-18-31(26-46(35)51)42-28-41(30-12-6-5-7-13-30)37-22-23-39-43(29-48(53)40-25-24-38(42)49(37)50(39)40)32-19-21-36-34-15-9-11-17-45(34)52(3,4)47(36)27-32/h5-29H,1-4H3
InChIKeySSQKELNMLILIQM-UHFFFAOYSA-N
XLogP14.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.77
LogP ≤ 514.96
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

3-(9,9-dimethylfluoren-2-yl)-1,6-diphenylpyrene
CID 123577752
1,6-bis(9,9-dimethylfluoren-3-yl)-3,8-bis[4-(4-phenylphenyl)phenyl]pyrene
CID 156675142
9-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-12,12-dimethyl-15-phenylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 58151610
2-[4-(9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-9,9-dimethylfluorene
CID 59133432
4,6,11,14-tetrakis(9,9-dimethylfluoren-2-yl)pentacyclo[8.8.0.02,7.03,17.013,18]octadeca-1(10),2(7),3,5,8,11,13,15,17-nonaene
CID 59845214
1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-2-ylpyrene
CID 123865198
1-[4-[9,9-dimethyl-7-(6-phenylpyren-1-yl)fluoren-2-yl]phenyl]-6-phenylpyrene
CID 156656915
1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-9-ylpyrene
CID 123383419
2-[4-[4-[9,9-dimethyl-7-(2-phenylphenyl)fluoren-2-yl]phenyl]phenyl]-9,9-dimethyl-7-(2-phenylphenyl)fluorene
CID 58880971
9-(9,9-dimethylfluoren-2-yl)-15-[4-[15-(9,9-dimethylfluoren-2-yl)-12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl]phenyl]-12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 58479671
1-N,6-N-bis(9,9-dimethylfluoren-2-yl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine
CID 58322989
N-[4-(6-bromopyren-1-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 90224378

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3,8-bis(9,9-dimethylfluoren-2-yl)-6-phenylpyrene?
The IUPAC name of 1-bromo-3,8-bis(9,9-dimethylfluoren-2-yl)-6-phenylpyrene (CID 88981001) is 1-bromo-3,8-bis(9,9-dimethylfluoren-2-yl)-6-phenylpyrene.
What is the SMILES notation for 1-bromo-3,8-bis(9,9-dimethylfluoren-2-yl)-6-phenylpyrene?
The canonical SMILES for 1-bromo-3,8-bis(9,9-dimethylfluoren-2-yl)-6-phenylpyrene is CC1(C)c2ccccc2-c2ccc(-c3cc(Br)c4ccc5c(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc(-c6ccccc6)c6ccc3c4c65)cc21.
What is the InChIKey of 1-bromo-3,8-bis(9,9-dimethylfluoren-2-yl)-6-phenylpyrene?
The InChIKey is SSQKELNMLILIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37Br/c1-51(2)44-16-10-8-14-33(44)35-20-18-31(26-46(35)51)42-28-41(30-12-6-5-7-13-30)37-22-23-39-43(29-48(53)40-25-24-38(42)49(37)50(39)40)32-19-21-36-34-15-9-11-17-45(34)52(3,4)47(36)27-32/h5-29H,1-4H3.
What are the key properties of 1-bromo-3,8-bis(9,9-dimethylfluoren-2-yl)-6-phenylpyrene?
1-bromo-3,8-bis(9,9-dimethylfluoren-2-yl)-6-phenylpyrene has a molecular weight of 741.77 g/mol, XLogP of 14.96, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3,8-bis(9,9-dimethylfluoren-2-yl)-6-phenylpyrene is sourced from PubChem (CID 88981001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).