CID 153339440

C74H72F4O6 — CID 153339440

IUPAC—
SMILESC=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C1(CCC2(C)C)CC1C1CC12CCC(C)(C)c1cc(C(F)C/C=C(\c3ccc(C(=O)O)cc3)c3c(C(C)F)cc4c(c3F)C3(CCC45CC5)CC3)c(C(=C)c3ccc(C(=O)O)cc3)c(F)c12
InChIInChI=1S/C74H72F4O6/c1-39-33-54-53(34-50(39)40(2)43-9-15-46(16-10-43)66(79)80)69(5,6)23-31-73(54)37-57(73)58-38-74(58)32-24-70(7,8)55-36-52(60(64(77)63(55)74)41(3)44-11-17-47(18-12-44)67(81)82)59(76)22-21-49(45-13-19-48(20-14-45)68(83)84)61-51(42(4)75)35-56-62(65(61)78)72(29-30-72)28-27-71(56)25-26-71/h9-21,33-36,42,57-59H,2-3,22-32,37-38H2,1,4-8H3,(H,79,80)(H,81,82)(H,83,84)/b49-21+
InChIKeyRWQUCGMTCDSCOW-ZFMRUCPMSA-N
MW1133.38 g/mol
LogP18.27
Rot. Bonds14

About CID 153339440

CID 153339440 (PubChem CID 153339440) has the molecular formula C74H72F4O6 and a molecular weight of 1133.38 g/mol.

Molecular Properties

Compound NameCID 153339440
PubChem CID153339440
Molecular FormulaC74H72F4O6
Molecular Weight1133.38 g/mol
Exact Mass1132.53
IUPAC Name—
SMILESC=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C1(CCC2(C)C)CC1C1CC12CCC(C)(C)c1cc(C(F)C/C=C(\c3ccc(C(=O)O)cc3)c3c(C(C)F)cc4c(c3F)C3(CCC45CC5)CC3)c(C(=C)c3ccc(C(=O)O)cc3)c(F)c12
InChIInChI=1S/C74H72F4O6/c1-39-33-54-53(34-50(39)40(2)43-9-15-46(16-10-43)66(79)80)69(5,6)23-31-73(54)37-57(73)58-38-74(58)32-24-70(7,8)55-36-52(60(64(77)63(55)74)41(3)44-11-17-47(18-12-44)67(81)82)59(76)22-21-49(45-13-19-48(20-14-45)68(83)84)61-51(42(4)75)35-56-62(65(61)78)72(29-30-72)28-27-71(56)25-26-71/h9-21,33-36,42,57-59H,2-3,22-32,37-38H2,1,4-8H3,(H,79,80)(H,81,82)(H,83,84)/b49-21+
InChIKeyRWQUCGMTCDSCOW-ZFMRUCPMSA-N
XLogP18.27
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001133.38
LogP ≤ 518.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-[1-fluoro-3-(1-fluoroethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
CID 153339441
4-[1-[5-[[6-[1-(4-carboxyphenyl)ethenyl]-7-(1-fluoropropyl)-1,1-dimethylspiro[2,3-dihydronaphthalene-4,2'-cyclopropane]-1'-yl]methyl]-2'-[[6-[1-(4-carboxyphenyl)ethenyl]-5-fluoro-1,4,4,7-tetramethyl-2,3-dihydronaphthalen-1-yl]methyl]-3,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-yl]ethenyl]benzoic acid
CID 163526845
4-[1-[3-(1-fluoroethyl)-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
CID 146820581
4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl](11C)benzoic acid
CID 170653108
CID 147460605
CID 147460605
lithium;4-[1-(1-fluoro-3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;methyl 4-[1-(1-fluoro-3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;hydroxide
CID 163809023
sodium;azanide;ethane;4-[hydroxy-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]benzoic acid;methyl 4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoate;4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid;bromide
CID 160617310
4-[3-(difluoromethyl)-5,5-dimethylspiro[6,7-dihydronaphthalene-8,1'-cyclopropane]-2-carbonyl]benzoic acid
CID 162484418
1,1,4,4,6-pentamethyl-7-[1-(4-methylphenyl)ethenyl]-2,3-dihydronaphthalene;4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)acetyl]benzoic acid
CID 159113507
4-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]benzenesulfonic acid
CID 118343110
5-fluoro-1,1,4,4,7-pentamethyl-6-(1-phenylethenyl)-2,3-dihydronaphthalene
CID 162484414
4-[2-oxo-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethyl]benzoic acid
CID 175350568

Frequently Asked Questions

What is the IUPAC name of CID 153339440?
The IUPAC name of CID 153339440 (CID 153339440) is not available.
What is the SMILES notation for CID 153339440?
The canonical SMILES for CID 153339440 is C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C1(CCC2(C)C)CC1C1CC12CCC(C)(C)c1cc(C(F)C/C=C(\c3ccc(C(=O)O)cc3)c3c(C(C)F)cc4c(c3F)C3(CCC45CC5)CC3)c(C(=C)c3ccc(C(=O)O)cc3)c(F)c12.
What is the InChIKey of CID 153339440?
The InChIKey is RWQUCGMTCDSCOW-ZFMRUCPMSA-N. The full InChI is InChI=1S/C74H72F4O6/c1-39-33-54-53(34-50(39)40(2)43-9-15-46(16-10-43)66(79)80)69(5,6)23-31-73(54)37-57(73)58-38-74(58)32-24-70(7,8)55-36-52(60(64(77)63(55)74)41(3)44-11-17-47(18-12-44)67(81)82)59(76)22-21-49(45-13-19-48(20-14-45)68(83)84)61-51(42(4)75)35-56-62(65(61)78)72(29-30-72)28-27-71(56)25-26-71/h9-21,33-36,42,57-59H,2-3,22-32,37-38H2,1,4-8H3,(H,79,80)(H,81,82)(H,83,84)/b49-21+.
What are the key properties of CID 153339440?
CID 153339440 has a molecular weight of 1133.38 g/mol, XLogP of 18.27, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153339440 is sourced from PubChem (CID 153339440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).