1-[1,3-bis(3,6-difluorocarbazol-9-yl)propan-2-yloxy]-3-(propan-2-ylamino)propan-2-ol

C33H31F4N3O2 — CID 150073476

IUPAC1-[1,3-bis(3,6-difluorocarbazol-9-yl)propan-2-yloxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)COC(Cn1c2ccc(F)cc2c2cc(F)ccc21)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIInChI=1S/C33H31F4N3O2/c1-19(2)38-15-24(41)18-42-25(16-39-30-7-3-20(34)11-26(30)27-12-21(35)4-8-31(27)39)17-40-32-9-5-22(36)13-28(32)29-14-23(37)6-10-33(29)40/h3-14,19,24-25,38,41H,15-18H2,1-2H3
InChIKeyDPTOOMTXZHJKRE-UHFFFAOYSA-N
MW577.62 g/mol
LogP6.90
Rot. Bonds10

About 1-[1,3-bis(3,6-difluorocarbazol-9-yl)propan-2-yloxy]-3-(propan-2-ylamino)propan-2-ol

1-[1,3-bis(3,6-difluorocarbazol-9-yl)propan-2-yloxy]-3-(propan-2-ylamino)propan-2-ol (PubChem CID 150073476) has the molecular formula C33H31F4N3O2 and a molecular weight of 577.62 g/mol. Its IUPAC name is 1-[1,3-bis(3,6-difluorocarbazol-9-yl)propan-2-yloxy]-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-[1,3-bis(3,6-difluorocarbazol-9-yl)propan-2-yloxy]-3-(propan-2-ylamino)propan-2-ol
PubChem CID150073476
Molecular FormulaC33H31F4N3O2
Molecular Weight577.62 g/mol
Exact Mass577.24
IUPAC Name1-[1,3-bis(3,6-difluorocarbazol-9-yl)propan-2-yloxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)COC(Cn1c2ccc(F)cc2c2cc(F)ccc21)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIInChI=1S/C33H31F4N3O2/c1-19(2)38-15-24(41)18-42-25(16-39-30-7-3-20(34)11-26(30)27-12-21(35)4-8-31(27)39)17-40-32-9-5-22(36)13-28(32)29-14-23(37)6-10-33(29)40/h3-14,19,24-25,38,41H,15-18H2,1-2H3
InChIKeyDPTOOMTXZHJKRE-UHFFFAOYSA-N
XLogP6.90
TPSA51.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.62
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1,3-bis(3,6-difluorocarbazol-9-yl)propan-2-yloxy]-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-[1,3-bis(3,6-difluorocarbazol-9-yl)propan-2-yloxy]-3-(propan-2-ylamino)propan-2-ol (CID 150073476) is 1-[1,3-bis(3,6-difluorocarbazol-9-yl)propan-2-yloxy]-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-[1,3-bis(3,6-difluorocarbazol-9-yl)propan-2-yloxy]-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-[1,3-bis(3,6-difluorocarbazol-9-yl)propan-2-yloxy]-3-(propan-2-ylamino)propan-2-ol is CC(C)NCC(O)COC(Cn1c2ccc(F)cc2c2cc(F)ccc21)Cn1c2ccc(F)cc2c2cc(F)ccc21.
What is the InChIKey of 1-[1,3-bis(3,6-difluorocarbazol-9-yl)propan-2-yloxy]-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is DPTOOMTXZHJKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F4N3O2/c1-19(2)38-15-24(41)18-42-25(16-39-30-7-3-20(34)11-26(30)27-12-21(35)4-8-31(27)39)17-40-32-9-5-22(36)13-28(32)29-14-23(37)6-10-33(29)40/h3-14,19,24-25,38,41H,15-18H2,1-2H3.
What are the key properties of 1-[1,3-bis(3,6-difluorocarbazol-9-yl)propan-2-yloxy]-3-(propan-2-ylamino)propan-2-ol?
1-[1,3-bis(3,6-difluorocarbazol-9-yl)propan-2-yloxy]-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 577.62 g/mol, XLogP of 6.90, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-bis(3,6-difluorocarbazol-9-yl)propan-2-yloxy]-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 150073476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).