CID 171788635

C78H108BClFN5O6+ — CID 171788635

IUPAC—
SMILESCC/C(C(=O)OC(C)(C)C)=C(/CCCOc1cccc2cc(F)ccc12)c1ccc(Cl)c(C2=C(C)CC[N+](C)(C)C2C)c1C.CCCC(C)CC.[B]=CCCC(C(=O)NC)N1Cc2c(OCC(=O)N(CCC)CCC)cc(NCc3ccccc3)cc2C1=C1CCC1
InChIInChI=1S/C38H48ClFNO3.C33H44BN4O3.C7H16/c1-10-29(37(42)44-38(5,6)7)32(14-12-22-43-34-15-11-13-27-23-28(40)16-17-31(27)34)30-18-19-33(39)36(25(30)3)35-24(2)20-21-41(8,9)26(35)4;1-4-17-37(18-5-2)31(39)23-41-30-20-26(36-21-24-11-7-6-8-12-24)19-27-28(30)22-38(32(27)25-13-9-14-25)29(15-10-16-34)33(40)35-3;1-4-6-7(3)5-2/h11,13,15-19,23,26H,10,12,14,20-22H2,1-9H3;6-8,11-12,16,19-20,29,36H,4-5,9-10,13-15,17-18,21-23H2,1-3H3,(H,35,40);7H,4-6H2,1-3H3/q+1;;/b32-29+;;
InChIKeyBXDGFSJTOJVEHC-STHVEDFNSA-N
MW1277.01 g/mol
LogP17.68
Rot. Bonds27

About CID 171788635

CID 171788635 (PubChem CID 171788635) has the molecular formula C78H108BClFN5O6+ and a molecular weight of 1277.01 g/mol.

Molecular Properties

Compound NameCID 171788635
PubChem CID171788635
Molecular FormulaC78H108BClFN5O6+
Molecular Weight1277.01 g/mol
Exact Mass1275.81
IUPAC Name—
SMILESCC/C(C(=O)OC(C)(C)C)=C(/CCCOc1cccc2cc(F)ccc12)c1ccc(Cl)c(C2=C(C)CC[N+](C)(C)C2C)c1C.CCCC(C)CC.[B]=CCCC(C(=O)NC)N1Cc2c(OCC(=O)N(CCC)CCC)cc(NCc3ccccc3)cc2C1=C1CCC1
InChIInChI=1S/C38H48ClFNO3.C33H44BN4O3.C7H16/c1-10-29(37(42)44-38(5,6)7)32(14-12-22-43-34-15-11-13-27-23-28(40)16-17-31(27)34)30-18-19-33(39)36(25(30)3)35-24(2)20-21-41(8,9)26(35)4;1-4-17-37(18-5-2)31(39)23-41-30-20-26(36-21-24-11-7-6-8-12-24)19-27-28(30)22-38(32(27)25-13-9-14-25)29(15-10-16-34)33(40)35-3;1-4-6-7(3)5-2/h11,13,15-19,23,26H,10,12,14,20-22H2,1-9H3;6-8,11-12,16,19-20,29,36H,4-5,9-10,13-15,17-18,21-23H2,1-3H3,(H,35,40);7H,4-6H2,1-3H3/q+1;;/b32-29+;;
InChIKeyBXDGFSJTOJVEHC-STHVEDFNSA-N
XLogP17.68
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds27
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001277.01
LogP ≤ 517.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

methoxymethyl (E)-3-[4-chloro-2-methyl-3-(1,4,6-trimethyl-2H-pyridin-5-yl)phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-enoate;1-methoxy-3-methylpentane;3-methylhexane;2-[[1-methylidene-2-(6-methylidene-2-oxopiperidin-3-yl)-3H-isoindol-4-yl]oxy]-N,N-dipropylacetamide;propanal
CID 171792907
(E)-3-[4-chloro-3-(2-ethyl-6,7,8,9-tetrahydro-4H-quinolizin-1-yl)-2-methylphenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoic acid;2-methylpentane;N-propylpropan-1-amine
CID 171788705
(E)-4-[4-chloro-3-[(4Z)-2,4-dimethylhexa-2,4-dien-3-yl]-2-methylphenyl]-3-ethyl-7-(6-fluoronaphthalen-1-yl)oxy-1-[(2-methylpropan-2-yl)oxy]hept-3-en-2-one
CID 171789114
butyl (E)-3-[4-chloro-2-methyl-3-(1,4,6-trimethyl-2H-pyridin-5-yl)phenyl]-6-(6-fluoronaphthalen-1-yl)oxy-2-methylhex-2-enoate
CID 174289789
butane;2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]-N,N-dipropylacetamide;ethane;3-methyloctane;propane;propyl 6-chloro-7-[(4Z)-2,4-dimethylhepta-2,4-dien-3-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylpentyl)indole-2-carboxylate
CID 171788941
tert-butyl 6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[2-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethyl]-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate;N-formyl-2-[3-oxo-7-(2-oxoethoxy)-1H-isoindol-2-yl]pentanamide
CID 166152288
N-[2-butan-2-yl-6-(2-oxoethoxy)phenyl]-N-methylformamide;6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-(3-methylpentyl)-7-(1,4,6-trimethyl-2H-pyridin-5-yl)indole-2-carboxylic acid;ethane;5-methyloctane-2,6-dione;N-methyl-N-propylpropan-1-amine
CID 171788771
2-[7-[2-(dipropylamino)-2-oxoethoxy]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
CID 171788986
ethyl 7-[(E)-3-[amino(methyl)amino]-9-[(2-methylpropan-2-yl)oxycarbonylamino]non-3-en-4-yl]-6-chloro-1-[(Z)-4-chlorobut-2-enyl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]indole-2-carboxylate
CID 167169550
6-chloro-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-methyl-7-[(E)-4-methylhex-3-en-3-yl]indole-2-carboxylic acid
CID 171788604
ethyl 6-chloro-7-[3-ethyl-5-(hydroxymethyl)-1H-pyrazol-4-yl]-3-[3-(6-fluoronaphthalen-1-yl)oxypropyl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]indole-2-carboxylate
CID 166008059
2-[7-[2-[[(3R)-3-(2-chlorophenyl)-3-cyanopropyl]-ethylamino]ethoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 166701164

Frequently Asked Questions

What is the IUPAC name of CID 171788635?
The IUPAC name of CID 171788635 (CID 171788635) is not available.
What is the SMILES notation for CID 171788635?
The canonical SMILES for CID 171788635 is CC/C(C(=O)OC(C)(C)C)=C(/CCCOc1cccc2cc(F)ccc12)c1ccc(Cl)c(C2=C(C)CC[N+](C)(C)C2C)c1C.CCCC(C)CC.[B]=CCCC(C(=O)NC)N1Cc2c(OCC(=O)N(CCC)CCC)cc(NCc3ccccc3)cc2C1=C1CCC1.
What is the InChIKey of CID 171788635?
The InChIKey is BXDGFSJTOJVEHC-STHVEDFNSA-N. The full InChI is InChI=1S/C38H48ClFNO3.C33H44BN4O3.C7H16/c1-10-29(37(42)44-38(5,6)7)32(14-12-22-43-34-15-11-13-27-23-28(40)16-17-31(27)34)30-18-19-33(39)36(25(30)3)35-24(2)20-21-41(8,9)26(35)4;1-4-17-37(18-5-2)31(39)23-41-30-20-26(36-21-24-11-7-6-8-12-24)19-27-28(30)22-38(32(27)25-13-9-14-25)29(15-10-16-34)33(40)35-3;1-4-6-7(3)5-2/h11,13,15-19,23,26H,10,12,14,20-22H2,1-9H3;6-8,11-12,16,19-20,29,36H,4-5,9-10,13-15,17-18,21-23H2,1-3H3,(H,35,40);7H,4-6H2,1-3H3/q+1;;/b32-29+;;.
What are the key properties of CID 171788635?
CID 171788635 has a molecular weight of 1277.01 g/mol, XLogP of 17.68, 27 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171788635 is sourced from PubChem (CID 171788635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).