CID 137327276

C150H162B3FN7OS5+2 — CID 137327276

IUPAC—
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1[B]Cc1ccccc1.CCCCCN1c2ccccc2SC1C=C1C=C(/C=C/C=C2\C=CN(C)c3ccccc32)CC(C)(C)C1.CCCN1/C(=C\C=C2CCC(/C=C/c3sc4c5ccccc5ccc4[n+]3CCC)=C2N(CC)CC)Sc2c1ccc1ccccc21.CCN1C(=CC=CC=CC=Cc2sc3ccc4ccccc4c3[n+]2CC)Sc2ccc3ccccc3c21.C[B]c1ccc(OC)cc1.Fc1ccc([B]Cc2ccccc2)cc1
InChIInChI=1S/C41H44N3S2.C34H40N2S.C33H29N2S2.C21H28B.C13H11BF.C8H10BO/c1-5-27-43-35-23-19-29-13-9-11-15-33(29)40(35)45-37(43)25-21-31-17-18-32(39(31)42(7-3)8-4)22-26-38-44(28-6-2)36-24-20-30-14-10-12-16-34(30)41(36)46-38;1-5-6-11-20-36-31-17-9-10-18-32(31)37-33(36)23-27-22-26(24-34(2,3)25-27)13-12-14-28-19-21-35(4)30-16-8-7-15-29(28)30;1-3-34-30(36-28-22-20-24-14-10-12-16-26(24)32(28)34)18-8-6-5-7-9-19-31-35(4-2)33-27-17-13-11-15-25(27)21-23-29(33)37-31;1-20(2,3)17-13-10-14-18(21(4,5)6)19(17)22-15-16-11-8-7-9-12-16;15-13-8-6-12(7-9-13)14-10-11-4-2-1-3-5-11;1-9-7-3-5-8(10-2)6-4-7/h9-16,19-26H,5-8,17-18,27-28H2,1-4H3;7-10,12-19,21-23,33H,5-6,11,20,24-25H2,1-4H3;5-23H,3-4H2,1-2H3;7-14H,15H2,1-6H3;1-9H,10H2;3-6H,1-2H3/q+1;;+1;;;/b;13-12+,27-23?,28-14+;;;;
InChIKeyOZEOETPLOQMIHZ-CQSCLBNFSA-N
MW2290.76 g/mol
LogP37.84
Rot. Bonds31

About CID 137327276

CID 137327276 (PubChem CID 137327276) has the molecular formula C150H162B3FN7OS5+2 and a molecular weight of 2290.76 g/mol.

Molecular Properties

Compound NameCID 137327276
PubChem CID137327276
Molecular FormulaC150H162B3FN7OS5+2
Molecular Weight2290.76 g/mol
Exact Mass2289.17
IUPAC Name—
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1[B]Cc1ccccc1.CCCCCN1c2ccccc2SC1C=C1C=C(/C=C/C=C2\C=CN(C)c3ccccc32)CC(C)(C)C1.CCCN1/C(=C\C=C2CCC(/C=C/c3sc4c5ccccc5ccc4[n+]3CCC)=C2N(CC)CC)Sc2c1ccc1ccccc21.CCN1C(=CC=CC=CC=Cc2sc3ccc4ccccc4c3[n+]2CC)Sc2ccc3ccccc3c21.C[B]c1ccc(OC)cc1.Fc1ccc([B]Cc2ccccc2)cc1
InChIInChI=1S/C41H44N3S2.C34H40N2S.C33H29N2S2.C21H28B.C13H11BF.C8H10BO/c1-5-27-43-35-23-19-29-13-9-11-15-33(29)40(35)45-37(43)25-21-31-17-18-32(39(31)42(7-3)8-4)22-26-38-44(28-6-2)36-24-20-30-14-10-12-16-34(30)41(36)46-38;1-5-6-11-20-36-31-17-9-10-18-32(31)37-33(36)23-27-22-26(24-34(2,3)25-27)13-12-14-28-19-21-35(4)30-16-8-7-15-29(28)30;1-3-34-30(36-28-22-20-24-14-10-12-16-26(24)32(28)34)18-8-6-5-7-9-19-31-35(4-2)33-27-17-13-11-15-25(27)21-23-29(33)37-31;1-20(2,3)17-13-10-14-18(21(4,5)6)19(17)22-15-16-11-8-7-9-12-16;15-13-8-6-12(7-9-13)14-10-11-4-2-1-3-5-11;1-9-7-3-5-8(10-2)6-4-7/h9-16,19-26H,5-8,17-18,27-28H2,1-4H3;7-10,12-19,21-23,33H,5-6,11,20,24-25H2,1-4H3;5-23H,3-4H2,1-2H3;7-14H,15H2,1-6H3;1-9H,10H2;3-6H,1-2H3/q+1;;+1;;;/b;13-12+,27-23?,28-14+;;;;
InChIKeyOZEOETPLOQMIHZ-CQSCLBNFSA-N
XLogP37.84
TPSA33.19 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds31
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002290.76
LogP ≤ 537.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 137327276?
The IUPAC name of CID 137327276 (CID 137327276) is not available.
What is the SMILES notation for CID 137327276?
The canonical SMILES for CID 137327276 is CC(C)(C)c1cccc(C(C)(C)C)c1[B]Cc1ccccc1.CCCCCN1c2ccccc2SC1C=C1C=C(/C=C/C=C2\C=CN(C)c3ccccc32)CC(C)(C)C1.CCCN1/C(=C\C=C2CCC(/C=C/c3sc4c5ccccc5ccc4[n+]3CCC)=C2N(CC)CC)Sc2c1ccc1ccccc21.CCN1C(=CC=CC=CC=Cc2sc3ccc4ccccc4c3[n+]2CC)Sc2ccc3ccccc3c21.C[B]c1ccc(OC)cc1.Fc1ccc([B]Cc2ccccc2)cc1.
What is the InChIKey of CID 137327276?
The InChIKey is OZEOETPLOQMIHZ-CQSCLBNFSA-N. The full InChI is InChI=1S/C41H44N3S2.C34H40N2S.C33H29N2S2.C21H28B.C13H11BF.C8H10BO/c1-5-27-43-35-23-19-29-13-9-11-15-33(29)40(35)45-37(43)25-21-31-17-18-32(39(31)42(7-3)8-4)22-26-38-44(28-6-2)36-24-20-30-14-10-12-16-34(30)41(36)46-38;1-5-6-11-20-36-31-17-9-10-18-32(31)37-33(36)23-27-22-26(24-34(2,3)25-27)13-12-14-28-19-21-35(4)30-16-8-7-15-29(28)30;1-3-34-30(36-28-22-20-24-14-10-12-16-26(24)32(28)34)18-8-6-5-7-9-19-31-35(4-2)33-27-17-13-11-15-25(27)21-23-29(33)37-31;1-20(2,3)17-13-10-14-18(21(4,5)6)19(17)22-15-16-11-8-7-9-12-16;15-13-8-6-12(7-9-13)14-10-11-4-2-1-3-5-11;1-9-7-3-5-8(10-2)6-4-7/h9-16,19-26H,5-8,17-18,27-28H2,1-4H3;7-10,12-19,21-23,33H,5-6,11,20,24-25H2,1-4H3;5-23H,3-4H2,1-2H3;7-14H,15H2,1-6H3;1-9H,10H2;3-6H,1-2H3/q+1;;+1;;;/b;13-12+,27-23?,28-14+;;;;.
What are the key properties of CID 137327276?
CID 137327276 has a molecular weight of 2290.76 g/mol, XLogP of 37.84, 31 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137327276 is sourced from PubChem (CID 137327276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).