3,8-dibromo-6-(2-octyldodecoxy)phenanthridine

C33H47Br2NO — CID 132536073

IUPAC3,8-dibromo-6-(2-octyldodecoxy)phenanthridine
SMILESCCCCCCCCCCC(CCCCCCCC)COc1nc2cc(Br)ccc2c2ccc(Br)cc12
InChIInChI=1S/C33H47Br2NO/c1-3-5-7-9-11-12-14-16-18-26(17-15-13-10-8-6-4-2)25-37-33-31-23-27(34)19-21-29(31)30-22-20-28(35)24-32(30)36-33/h19-24,26H,3-18,25H2,1-2H3
InChIKeyAEXMYFUHWCMGCZ-UHFFFAOYSA-N
MW633.55 g/mol
LogP12.19
Rot. Bonds19

About 3,8-dibromo-6-(2-octyldodecoxy)phenanthridine

3,8-dibromo-6-(2-octyldodecoxy)phenanthridine (PubChem CID 132536073) has the molecular formula C33H47Br2NO and a molecular weight of 633.55 g/mol. Its IUPAC name is 3,8-dibromo-6-(2-octyldodecoxy)phenanthridine.

Molecular Properties

Compound Name3,8-dibromo-6-(2-octyldodecoxy)phenanthridine
PubChem CID132536073
Molecular FormulaC33H47Br2NO
Molecular Weight633.55 g/mol
Exact Mass631.20
IUPAC Name3,8-dibromo-6-(2-octyldodecoxy)phenanthridine
SMILESCCCCCCCCCCC(CCCCCCCC)COc1nc2cc(Br)ccc2c2ccc(Br)cc12
InChIInChI=1S/C33H47Br2NO/c1-3-5-7-9-11-12-14-16-18-26(17-15-13-10-8-6-4-2)25-37-33-31-23-27(34)19-21-29(31)30-22-20-28(35)24-32(30)36-33/h19-24,26H,3-18,25H2,1-2H3
InChIKeyAEXMYFUHWCMGCZ-UHFFFAOYSA-N
XLogP12.19
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.55
LogP ≤ 512.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2,6-dibromo-1,5-bis(2-hexyldecoxy)naphthalene
CID 133083221
3,8-dibromo-5-(2-octyldodecyl)phenanthridin-6-one
CID 132536074
11,30-bis(2-decyltetradecoxy)-3,7,34,38-tetramethylnonacyclo[20.16.0.02,19.05,18.06,15.09,14.023,36.026,35.027,32]octatriaconta-1(22),2(19),3,5(18),6(15),7,9(14),10,12,16,20,23(36),24,26(35),27(32),28,30,33,37-nonadecaene
CID 101495714
2-bromo-5-[6-(5-bromothiophen-2-yl)-1,5-bis(2-decyltetradecoxy)naphthalen-2-yl]thiophene
CID 132516264
2-N,7-N-bis[4-(2-decyltetradecoxy)phenyl]-2-N,7-N-bis(4-methoxyphenyl)-9H-carbazole-2,7-diamine
CID 142729374
4-bromo-2-[5-bromo-2-(2-ethylhexoxy)phenyl]-1-(2-ethylhexoxy)benzene
CID 169014033
4,7-dibromo-5,6-bis(2-hexyldecoxy)-2,1,3-benzothiadiazole
CID 122604720
1-[(2R)-2-butyloctoxy]-4-[4-[4-[4-[(2S)-2-butyloctoxy]phenyl]phenyl]phenyl]benzene
CID 97290699
7,18-dibromo-5,13-bis(2-octyldodecoxy)hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1,3,5,7,9,11,13,15(24),16,18,20,22,25-tridecaene
CID 165176982
6,15-dibromo-2,11-bis(2-hexyldecoxy)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 122369642
7-bromo-9-fluoro-2-octoxyphenanthrene
CID 22112584
6-(2-octyldodecoxy)-1-(2-octyldodecyl)-3,7-dithiophen-2-yl-1,5-naphthyridin-2-one
CID 167657938

Frequently Asked Questions

What is the IUPAC name of 3,8-dibromo-6-(2-octyldodecoxy)phenanthridine?
The IUPAC name of 3,8-dibromo-6-(2-octyldodecoxy)phenanthridine (CID 132536073) is 3,8-dibromo-6-(2-octyldodecoxy)phenanthridine.
What is the SMILES notation for 3,8-dibromo-6-(2-octyldodecoxy)phenanthridine?
The canonical SMILES for 3,8-dibromo-6-(2-octyldodecoxy)phenanthridine is CCCCCCCCCCC(CCCCCCCC)COc1nc2cc(Br)ccc2c2ccc(Br)cc12.
What is the InChIKey of 3,8-dibromo-6-(2-octyldodecoxy)phenanthridine?
The InChIKey is AEXMYFUHWCMGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47Br2NO/c1-3-5-7-9-11-12-14-16-18-26(17-15-13-10-8-6-4-2)25-37-33-31-23-27(34)19-21-29(31)30-22-20-28(35)24-32(30)36-33/h19-24,26H,3-18,25H2,1-2H3.
What are the key properties of 3,8-dibromo-6-(2-octyldodecoxy)phenanthridine?
3,8-dibromo-6-(2-octyldodecoxy)phenanthridine has a molecular weight of 633.55 g/mol, XLogP of 12.19, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dibromo-6-(2-octyldodecoxy)phenanthridine is sourced from PubChem (CID 132536073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).