3-bromo-9-[4-(3-bromophenanthren-9-yl)butyl]phenanthrene

C32H24Br2 — CID 15440441

IUPAC3-bromo-9-[4-(3-bromophenanthren-9-yl)butyl]phenanthrene
SMILESBrc1ccc2cc(CCCCc3cc4ccc(Br)cc4c4ccccc34)c3ccccc3c2c1
InChIInChI=1S/C32H24Br2/c33-25-15-13-23-17-21(27-9-3-5-11-29(27)31(23)19-25)7-1-2-8-22-18-24-14-16-26(34)20-32(24)30-12-6-4-10-28(22)30/h3-6,9-20H,1-2,7-8H2
InChIKeyXOFQLVCHRUQUKL-UHFFFAOYSA-N
MW568.35 g/mol
LogP10.39
Rot. Bonds5

About 3-bromo-9-[4-(3-bromophenanthren-9-yl)butyl]phenanthrene

3-bromo-9-[4-(3-bromophenanthren-9-yl)butyl]phenanthrene (PubChem CID 15440441) has the molecular formula C32H24Br2 and a molecular weight of 568.35 g/mol. Its IUPAC name is 3-bromo-9-[4-(3-bromophenanthren-9-yl)butyl]phenanthrene.

Molecular Properties

Compound Name3-bromo-9-[4-(3-bromophenanthren-9-yl)butyl]phenanthrene
PubChem CID15440441
Molecular FormulaC32H24Br2
Molecular Weight568.35 g/mol
Exact Mass566.02
IUPAC Name3-bromo-9-[4-(3-bromophenanthren-9-yl)butyl]phenanthrene
SMILESBrc1ccc2cc(CCCCc3cc4ccc(Br)cc4c4ccccc34)c3ccccc3c2c1
InChIInChI=1S/C32H24Br2/c33-25-15-13-23-17-21(27-9-3-5-11-29(27)31(23)19-25)7-1-2-8-22-18-24-14-16-26(34)20-32(24)30-12-6-4-10-28(22)30/h3-6,9-20H,1-2,7-8H2
InChIKeyXOFQLVCHRUQUKL-UHFFFAOYSA-N
XLogP10.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.35
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-3-phenanthren-9-ylpropan-1-amine
CID 170865144
3-bromophenanthro[1,2-b][1]benzofuran
CID 132507376
N-(3-phenanthren-9-ylpropyl)aniline
CID 86246592
(2-bromoanthracen-9-yl)methanol
CID 87382861
N,N-dimethyl-4-(6-phenanthren-9-ylhexyl)aniline
CID 86151153
3,6-dibromobenzo[b]triphenylene
CID 155269401
2,3,10,11-tetrahexylpicene
CID 58426532
methyl 3-bromophenanthrene-9-carboxylate
CID 15646920
heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
5-(9-bromo-7H-benzo[c]fluoren-5-yl)pentane-1-thiol
CID 59244110
6-bromophenanthren-3-amine
CID 163359562

Frequently Asked Questions

What is the IUPAC name of 3-bromo-9-[4-(3-bromophenanthren-9-yl)butyl]phenanthrene?
The IUPAC name of 3-bromo-9-[4-(3-bromophenanthren-9-yl)butyl]phenanthrene (CID 15440441) is 3-bromo-9-[4-(3-bromophenanthren-9-yl)butyl]phenanthrene.
What is the SMILES notation for 3-bromo-9-[4-(3-bromophenanthren-9-yl)butyl]phenanthrene?
The canonical SMILES for 3-bromo-9-[4-(3-bromophenanthren-9-yl)butyl]phenanthrene is Brc1ccc2cc(CCCCc3cc4ccc(Br)cc4c4ccccc34)c3ccccc3c2c1.
What is the InChIKey of 3-bromo-9-[4-(3-bromophenanthren-9-yl)butyl]phenanthrene?
The InChIKey is XOFQLVCHRUQUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24Br2/c33-25-15-13-23-17-21(27-9-3-5-11-29(27)31(23)19-25)7-1-2-8-22-18-24-14-16-26(34)20-32(24)30-12-6-4-10-28(22)30/h3-6,9-20H,1-2,7-8H2.
What are the key properties of 3-bromo-9-[4-(3-bromophenanthren-9-yl)butyl]phenanthrene?
3-bromo-9-[4-(3-bromophenanthren-9-yl)butyl]phenanthrene has a molecular weight of 568.35 g/mol, XLogP of 10.39, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-9-[4-(3-bromophenanthren-9-yl)butyl]phenanthrene is sourced from PubChem (CID 15440441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).