CID 171642700

C22H30B4F4 — CID 171642700

IUPAC—
SMILES[B]C1([B])C[C@@H]2C3CC[C@]4(C)C(CCCF)CCC4[C@@H]3CC[C@@H]2C([B])([B])[C@H]1C(F)(F)F
InChIInChI=1S/C22H30B4F4/c1-19-9-8-13-14(16(19)6-4-12(19)3-2-10-27)5-7-17-15(13)11-20(23,24)18(21(17,25)26)22(28,29)30/h12-18H,2-11H2,1H3/t12?,13?,14-,15-,16?,17+,18+,19-/m1/s1
InChIKeyGNNNILHJYIUKSD-TYCWEPICSA-N
MW413.72 g/mol
LogP5.31
Rot. Bonds3

About CID 171642700

CID 171642700 (PubChem CID 171642700) has the molecular formula C22H30B4F4 and a molecular weight of 413.72 g/mol.

Molecular Properties

Compound NameCID 171642700
PubChem CID171642700
Molecular FormulaC22H30B4F4
Molecular Weight413.72 g/mol
Exact Mass414.27
IUPAC Name—
SMILES[B]C1([B])C[C@@H]2C3CC[C@]4(C)C(CCCF)CCC4[C@@H]3CC[C@@H]2C([B])([B])[C@H]1C(F)(F)F
InChIInChI=1S/C22H30B4F4/c1-19-9-8-13-14(16(19)6-4-12(19)3-2-10-27)5-7-17-15(13)11-20(23,24)18(21(17,25)26)22(28,29)30/h12-18H,2-11H2,1H3/t12?,13?,14-,15-,16?,17+,18+,19-/m1/s1
InChIKeyGNNNILHJYIUKSD-TYCWEPICSA-N
XLogP5.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.72
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

17-(3-fluoropropyl)-13-methyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
CID 171642600
7-(2-fluoroethyl)-3-(3-methoxypropyl)-3a-methyl-6-propyl-1,2,3,4,5,5a,6,7,8,9,9a,9b-dodecahydrocyclopenta[a]naphthalene
CID 171642758
(3S,5R,10S)-13-methyl-17-(2-phenylethyl)-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
CID 171643236
(3S,13R,17S)-3,13-dimethyl-17-(5-methylhexyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 168939471
3-ethyl-17-(3-methoxypropyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
CID 171642775
(3S,13R)-3-ethyl-17-(3-methoxypropyl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
CID 171643133
ethane;3-(4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)propan-1-amine
CID 153399248
(3S,17S)-3,10,13-trimethyl-17-[(4S)-4-methylheptyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 166170906
(3S,8R)-13-methyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
CID 170098560
(3S)-17-(5,5-dimethylhexyl)-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 170249359
10,13-dimethyl-17-(6,6,6-trifluorohexyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 145230760
ethane;methane;13-methyl-17-(5-methylhexyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene;molecular hydrogen
CID 142333023

Frequently Asked Questions

What is the IUPAC name of CID 171642700?
The IUPAC name of CID 171642700 (CID 171642700) is not available.
What is the SMILES notation for CID 171642700?
The canonical SMILES for CID 171642700 is [B]C1([B])C[C@@H]2C3CC[C@]4(C)C(CCCF)CCC4[C@@H]3CC[C@@H]2C([B])([B])[C@H]1C(F)(F)F.
What is the InChIKey of CID 171642700?
The InChIKey is GNNNILHJYIUKSD-TYCWEPICSA-N. The full InChI is InChI=1S/C22H30B4F4/c1-19-9-8-13-14(16(19)6-4-12(19)3-2-10-27)5-7-17-15(13)11-20(23,24)18(21(17,25)26)22(28,29)30/h12-18H,2-11H2,1H3/t12?,13?,14-,15-,16?,17+,18+,19-/m1/s1.
What are the key properties of CID 171642700?
CID 171642700 has a molecular weight of 413.72 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171642700 is sourced from PubChem (CID 171642700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).