10,13-bis(5-bromothiophen-2-yl)-1,2,7,8-tetrakis(3,7-dimethyloctoxy)phenanthro[9,10-b]quinoxaline

C68H94Br2N2O4S2 — CID 132539956

IUPAC10,13-bis(5-bromothiophen-2-yl)-1,2,7,8-tetrakis(3,7-dimethyloctoxy)phenanthro[9,10-b]quinoxaline
SMILESCC(C)CCCC(C)CCOc1ccc2c3ccc(OCCC(C)CCCC(C)C)c(OCCC(C)CCCC(C)C)c3c3nc4c(-c5ccc(Br)s5)ccc(-c5ccc(Br)s5)c4nc3c2c1OCCC(C)CCCC(C)C
InChIInChI=1S/C68H94Br2N2O4S2/c1-43(2)17-13-21-47(9)35-39-73-55-29-27-51-52-28-30-56(74-40-36-48(10)22-14-18-44(3)4)68(76-42-38-50(12)24-16-20-46(7)8)62(52)66-65(61(51)67(55)75-41-37-49(11)23-15-19-45(5)6)71-63-53(57-31-33-59(69)77-57)25-26-54(64(63)72-66)58-32-34-60(70)78-58/h25-34,43-50H,13-24,35-42H2,1-12H3
InChIKeyOQQXUFRQZYSTSM-UHFFFAOYSA-N
MW1227.45 g/mol
LogP23.00
Rot. Bonds34

About 10,13-bis(5-bromothiophen-2-yl)-1,2,7,8-tetrakis(3,7-dimethyloctoxy)phenanthro[9,10-b]quinoxaline

10,13-bis(5-bromothiophen-2-yl)-1,2,7,8-tetrakis(3,7-dimethyloctoxy)phenanthro[9,10-b]quinoxaline (PubChem CID 132539956) has the molecular formula C68H94Br2N2O4S2 and a molecular weight of 1227.45 g/mol. Its IUPAC name is 10,13-bis(5-bromothiophen-2-yl)-1,2,7,8-tetrakis(3,7-dimethyloctoxy)phenanthro[9,10-b]quinoxaline.

Molecular Properties

Compound Name10,13-bis(5-bromothiophen-2-yl)-1,2,7,8-tetrakis(3,7-dimethyloctoxy)phenanthro[9,10-b]quinoxaline
PubChem CID132539956
Molecular FormulaC68H94Br2N2O4S2
Molecular Weight1227.45 g/mol
Exact Mass1224.50
IUPAC Name10,13-bis(5-bromothiophen-2-yl)-1,2,7,8-tetrakis(3,7-dimethyloctoxy)phenanthro[9,10-b]quinoxaline
SMILESCC(C)CCCC(C)CCOc1ccc2c3ccc(OCCC(C)CCCC(C)C)c(OCCC(C)CCCC(C)C)c3c3nc4c(-c5ccc(Br)s5)ccc(-c5ccc(Br)s5)c4nc3c2c1OCCC(C)CCCC(C)C
InChIInChI=1S/C68H94Br2N2O4S2/c1-43(2)17-13-21-47(9)35-39-73-55-29-27-51-52-28-30-56(74-40-36-48(10)22-14-18-44(3)4)68(76-42-38-50(12)24-16-20-46(7)8)62(52)66-65(61(51)67(55)75-41-37-49(11)23-15-19-45(5)6)71-63-53(57-31-33-59(69)77-57)25-26-54(64(63)72-66)58-32-34-60(70)78-58/h25-34,43-50H,13-24,35-42H2,1-12H3
InChIKeyOQQXUFRQZYSTSM-UHFFFAOYSA-N
XLogP23.00
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001227.45
LogP ≤ 523.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

7,8,9,23,24,25,44,45,46-nonakis(3,7-dimethyloctoxy)tridecacyclo[34.12.4.44,17.420,33.05,10.021,26.039,51.042,50.043,48.011,59.014,58.027,55.030,54]hexaconta-1(49),2,4(60),5,7,9,11(59),12,14(58),15,17(57),18,20(56),21,23,25,27(55),28,30(54),31,33(53),34,36(52),37,39(51),40,42(50),43,45,47-triacontaene
CID 177392539
1,4-dibromo-2,5-bis(3,7-dimethyloctoxy)benzene
CID 22174235
2,3,6,7,10,11-hexakis(3,7-dimethyloctoxy)triphenylene
CID 11320772
2,3,6,7,10,11-hexakis[(3R)-3,7-dimethyloctoxy]triphenylene
CID 100942085
7,18-bis[[3,4,5-tris(3,7-dimethyloctoxy)phenyl]methyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 101043451
3,4,5-tris(3,7-dimethyloctoxy)aniline
CID 72799399
6,17,21,32-tetrakis(3,7-dimethyloctoxy)-13,28-dimethoxydecacyclo[18.14.2.02,19.03,16.04,9.05,34.010,15.024,36.025,30.031,35]hexatriaconta-1(35),2,4(9),5,7,10(15),11,13,16,18,20,22,24(36),25(30),26,28,31,33-octadecaene
CID 122375764
N-methyl-3,4-bis(3,7,11,15-tetramethylhexadecoxy)aniline
CID 22974817
4,7-bis(5-bromothiophen-2-yl)-2-(2-methylpropyl)benzotriazole
CID 123451696
3-[4,5-bis(3,7-dimethyloctoxy)-2-thiophen-3-ylphenyl]thiophene
CID 123954755
1,4-bis(bromomethyl)-2-[(3S)-3,7-dimethyloctoxy]-5-methoxybenzene
CID 98126089
1-(3,7-dimethyloctoxy)-4-methoxy-2,5-dimethylbenzene;dihydrochloride
CID 68520492

Frequently Asked Questions

What is the IUPAC name of 10,13-bis(5-bromothiophen-2-yl)-1,2,7,8-tetrakis(3,7-dimethyloctoxy)phenanthro[9,10-b]quinoxaline?
The IUPAC name of 10,13-bis(5-bromothiophen-2-yl)-1,2,7,8-tetrakis(3,7-dimethyloctoxy)phenanthro[9,10-b]quinoxaline (CID 132539956) is 10,13-bis(5-bromothiophen-2-yl)-1,2,7,8-tetrakis(3,7-dimethyloctoxy)phenanthro[9,10-b]quinoxaline.
What is the SMILES notation for 10,13-bis(5-bromothiophen-2-yl)-1,2,7,8-tetrakis(3,7-dimethyloctoxy)phenanthro[9,10-b]quinoxaline?
The canonical SMILES for 10,13-bis(5-bromothiophen-2-yl)-1,2,7,8-tetrakis(3,7-dimethyloctoxy)phenanthro[9,10-b]quinoxaline is CC(C)CCCC(C)CCOc1ccc2c3ccc(OCCC(C)CCCC(C)C)c(OCCC(C)CCCC(C)C)c3c3nc4c(-c5ccc(Br)s5)ccc(-c5ccc(Br)s5)c4nc3c2c1OCCC(C)CCCC(C)C.
What is the InChIKey of 10,13-bis(5-bromothiophen-2-yl)-1,2,7,8-tetrakis(3,7-dimethyloctoxy)phenanthro[9,10-b]quinoxaline?
The InChIKey is OQQXUFRQZYSTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H94Br2N2O4S2/c1-43(2)17-13-21-47(9)35-39-73-55-29-27-51-52-28-30-56(74-40-36-48(10)22-14-18-44(3)4)68(76-42-38-50(12)24-16-20-46(7)8)62(52)66-65(61(51)67(55)75-41-37-49(11)23-15-19-45(5)6)71-63-53(57-31-33-59(69)77-57)25-26-54(64(63)72-66)58-32-34-60(70)78-58/h25-34,43-50H,13-24,35-42H2,1-12H3.
What are the key properties of 10,13-bis(5-bromothiophen-2-yl)-1,2,7,8-tetrakis(3,7-dimethyloctoxy)phenanthro[9,10-b]quinoxaline?
10,13-bis(5-bromothiophen-2-yl)-1,2,7,8-tetrakis(3,7-dimethyloctoxy)phenanthro[9,10-b]quinoxaline has a molecular weight of 1227.45 g/mol, XLogP of 23.00, 34 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13-bis(5-bromothiophen-2-yl)-1,2,7,8-tetrakis(3,7-dimethyloctoxy)phenanthro[9,10-b]quinoxaline is sourced from PubChem (CID 132539956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).