1,4-bis(3,6-dibromocarbazol-9-yl)-3,6-bis(dimethylamino)hexane-2,5-diol

C34H34Br4N4O2 — CID 91472339

IUPAC1,4-bis(3,6-dibromocarbazol-9-yl)-3,6-bis(dimethylamino)hexane-2,5-diol
SMILESCN(C)CC(O)C(C(C(O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21)N(C)C)n1c2ccc(Br)cc2c2cc(Br)ccc21
InChIInChI=1S/C34H34Br4N4O2/c1-39(2)17-31(43)34(42-29-11-7-21(37)15-25(29)26-16-22(38)8-12-30(26)42)33(40(3)4)32(44)18-41-27-9-5-19(35)13-23(27)24-14-20(36)6-10-28(24)41/h5-16,31-34,43-44H,17-18H2,1-4H3
InChIKeyPAJPRGPAAQQQSO-UHFFFAOYSA-N
MW850.29 g/mol
LogP8.41
Rot. Bonds9

About 1,4-bis(3,6-dibromocarbazol-9-yl)-3,6-bis(dimethylamino)hexane-2,5-diol

1,4-bis(3,6-dibromocarbazol-9-yl)-3,6-bis(dimethylamino)hexane-2,5-diol (PubChem CID 91472339) has the molecular formula C34H34Br4N4O2 and a molecular weight of 850.29 g/mol. Its IUPAC name is 1,4-bis(3,6-dibromocarbazol-9-yl)-3,6-bis(dimethylamino)hexane-2,5-diol.

Molecular Properties

Compound Name1,4-bis(3,6-dibromocarbazol-9-yl)-3,6-bis(dimethylamino)hexane-2,5-diol
PubChem CID91472339
Molecular FormulaC34H34Br4N4O2
Molecular Weight850.29 g/mol
Exact Mass845.94
IUPAC Name1,4-bis(3,6-dibromocarbazol-9-yl)-3,6-bis(dimethylamino)hexane-2,5-diol
SMILESCN(C)CC(O)C(C(C(O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21)N(C)C)n1c2ccc(Br)cc2c2cc(Br)ccc21
InChIInChI=1S/C34H34Br4N4O2/c1-39(2)17-31(43)34(42-29-11-7-21(37)15-25(29)26-16-22(38)8-12-30(26)42)33(40(3)4)32(44)18-41-27-9-5-19(35)13-23(27)24-14-20(36)6-10-28(24)41/h5-16,31-34,43-44H,17-18H2,1-4H3
InChIKeyPAJPRGPAAQQQSO-UHFFFAOYSA-N
XLogP8.41
TPSA56.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.29
LogP ≤ 58.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(3,6-dibromocarbazol-9-yl)-3,6-bis(dimethylamino)hexane-2,5-diol?
The IUPAC name of 1,4-bis(3,6-dibromocarbazol-9-yl)-3,6-bis(dimethylamino)hexane-2,5-diol (CID 91472339) is 1,4-bis(3,6-dibromocarbazol-9-yl)-3,6-bis(dimethylamino)hexane-2,5-diol.
What is the SMILES notation for 1,4-bis(3,6-dibromocarbazol-9-yl)-3,6-bis(dimethylamino)hexane-2,5-diol?
The canonical SMILES for 1,4-bis(3,6-dibromocarbazol-9-yl)-3,6-bis(dimethylamino)hexane-2,5-diol is CN(C)CC(O)C(C(C(O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21)N(C)C)n1c2ccc(Br)cc2c2cc(Br)ccc21.
What is the InChIKey of 1,4-bis(3,6-dibromocarbazol-9-yl)-3,6-bis(dimethylamino)hexane-2,5-diol?
The InChIKey is PAJPRGPAAQQQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34Br4N4O2/c1-39(2)17-31(43)34(42-29-11-7-21(37)15-25(29)26-16-22(38)8-12-30(26)42)33(40(3)4)32(44)18-41-27-9-5-19(35)13-23(27)24-14-20(36)6-10-28(24)41/h5-16,31-34,43-44H,17-18H2,1-4H3.
What are the key properties of 1,4-bis(3,6-dibromocarbazol-9-yl)-3,6-bis(dimethylamino)hexane-2,5-diol?
1,4-bis(3,6-dibromocarbazol-9-yl)-3,6-bis(dimethylamino)hexane-2,5-diol has a molecular weight of 850.29 g/mol, XLogP of 8.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(3,6-dibromocarbazol-9-yl)-3,6-bis(dimethylamino)hexane-2,5-diol is sourced from PubChem (CID 91472339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).