1,4-bis[1,3-bis(3-fluorocarbazol-9-yl)propan-2-yloxy]-3,6-bis(propan-2-ylamino)hexane-2,5-diol

C66H64F4N6O4 — CID 175035217

IUPAC1,4-bis[1,3-bis(3-fluorocarbazol-9-yl)propan-2-yloxy]-3,6-bis(propan-2-ylamino)hexane-2,5-diol
SMILESCC(C)NCC(O)C(OC(Cn1c2ccccc2c2cc(F)ccc21)Cn1c2ccccc2c2cc(F)ccc21)C(NC(C)C)C(O)COC(Cn1c2ccccc2c2cc(F)ccc21)Cn1c2ccccc2c2cc(F)ccc21
InChIInChI=1S/C66H64F4N6O4/c1-39(2)71-33-63(77)66(80-46(36-75-57-19-11-7-15-49(57)53-31-43(69)23-27-61(53)75)37-76-58-20-12-8-16-50(58)54-32-44(70)24-28-62(54)76)65(72-40(3)4)64(78)38-79-45(34-73-55-17-9-5-13-47(55)51-29-41(67)21-25-59(51)73)35-74-56-18-10-6-14-48(56)52-30-42(68)22-26-60(52)74/h5-32,39-40,45-46,63-66,71-72,77-78H,33-38H2,1-4H3
InChIKeyIDHMGGRZLOPSSR-UHFFFAOYSA-N
MW1081.27 g/mol
LogP13.00
Rot. Bonds21

About 1,4-bis[1,3-bis(3-fluorocarbazol-9-yl)propan-2-yloxy]-3,6-bis(propan-2-ylamino)hexane-2,5-diol

1,4-bis[1,3-bis(3-fluorocarbazol-9-yl)propan-2-yloxy]-3,6-bis(propan-2-ylamino)hexane-2,5-diol (PubChem CID 175035217) has the molecular formula C66H64F4N6O4 and a molecular weight of 1081.27 g/mol. Its IUPAC name is 1,4-bis[1,3-bis(3-fluorocarbazol-9-yl)propan-2-yloxy]-3,6-bis(propan-2-ylamino)hexane-2,5-diol.

Molecular Properties

Compound Name1,4-bis[1,3-bis(3-fluorocarbazol-9-yl)propan-2-yloxy]-3,6-bis(propan-2-ylamino)hexane-2,5-diol
PubChem CID175035217
Molecular FormulaC66H64F4N6O4
Molecular Weight1081.27 g/mol
Exact Mass1080.49
IUPAC Name1,4-bis[1,3-bis(3-fluorocarbazol-9-yl)propan-2-yloxy]-3,6-bis(propan-2-ylamino)hexane-2,5-diol
SMILESCC(C)NCC(O)C(OC(Cn1c2ccccc2c2cc(F)ccc21)Cn1c2ccccc2c2cc(F)ccc21)C(NC(C)C)C(O)COC(Cn1c2ccccc2c2cc(F)ccc21)Cn1c2ccccc2c2cc(F)ccc21
InChIInChI=1S/C66H64F4N6O4/c1-39(2)71-33-63(77)66(80-46(36-75-57-19-11-7-15-49(57)53-31-43(69)23-27-61(53)75)37-76-58-20-12-8-16-50(58)54-32-44(70)24-28-62(54)76)65(72-40(3)4)64(78)38-79-45(34-73-55-17-9-5-13-47(55)51-29-41(67)21-25-59(51)73)35-74-56-18-10-6-14-48(56)52-30-42(68)22-26-60(52)74/h5-32,39-40,45-46,63-66,71-72,77-78H,33-38H2,1-4H3
InChIKeyIDHMGGRZLOPSSR-UHFFFAOYSA-N
XLogP13.00
TPSA102.70 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001081.27
LogP ≤ 513.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[1,3-bis(3-fluorocarbazol-9-yl)propan-2-yloxy]-3,6-bis(propan-2-ylamino)hexane-2,5-diol?
The IUPAC name of 1,4-bis[1,3-bis(3-fluorocarbazol-9-yl)propan-2-yloxy]-3,6-bis(propan-2-ylamino)hexane-2,5-diol (CID 175035217) is 1,4-bis[1,3-bis(3-fluorocarbazol-9-yl)propan-2-yloxy]-3,6-bis(propan-2-ylamino)hexane-2,5-diol.
What is the SMILES notation for 1,4-bis[1,3-bis(3-fluorocarbazol-9-yl)propan-2-yloxy]-3,6-bis(propan-2-ylamino)hexane-2,5-diol?
The canonical SMILES for 1,4-bis[1,3-bis(3-fluorocarbazol-9-yl)propan-2-yloxy]-3,6-bis(propan-2-ylamino)hexane-2,5-diol is CC(C)NCC(O)C(OC(Cn1c2ccccc2c2cc(F)ccc21)Cn1c2ccccc2c2cc(F)ccc21)C(NC(C)C)C(O)COC(Cn1c2ccccc2c2cc(F)ccc21)Cn1c2ccccc2c2cc(F)ccc21.
What is the InChIKey of 1,4-bis[1,3-bis(3-fluorocarbazol-9-yl)propan-2-yloxy]-3,6-bis(propan-2-ylamino)hexane-2,5-diol?
The InChIKey is IDHMGGRZLOPSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H64F4N6O4/c1-39(2)71-33-63(77)66(80-46(36-75-57-19-11-7-15-49(57)53-31-43(69)23-27-61(53)75)37-76-58-20-12-8-16-50(58)54-32-44(70)24-28-62(54)76)65(72-40(3)4)64(78)38-79-45(34-73-55-17-9-5-13-47(55)51-29-41(67)21-25-59(51)73)35-74-56-18-10-6-14-48(56)52-30-42(68)22-26-60(52)74/h5-32,39-40,45-46,63-66,71-72,77-78H,33-38H2,1-4H3.
What are the key properties of 1,4-bis[1,3-bis(3-fluorocarbazol-9-yl)propan-2-yloxy]-3,6-bis(propan-2-ylamino)hexane-2,5-diol?
1,4-bis[1,3-bis(3-fluorocarbazol-9-yl)propan-2-yloxy]-3,6-bis(propan-2-ylamino)hexane-2,5-diol has a molecular weight of 1081.27 g/mol, XLogP of 13.00, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[1,3-bis(3-fluorocarbazol-9-yl)propan-2-yloxy]-3,6-bis(propan-2-ylamino)hexane-2,5-diol is sourced from PubChem (CID 175035217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).