CID 163677286

C170H112N7O8W-3 — CID 163677286

IUPAC—
SMILESCC1(C)c2[c-]cccc2-c2ccccc21.CC1(C)c2ccccc2-c2cc(N(c3ccc4ccccc4c3)c3cc4c5c(c3)c3cccc6c3n5-c3c(cccc3O4)O6)ccc21.CC1(C)c2ccccc2-c2cc(N(c3ccccc3)c3cc4c5c(c3)c3cccc6c3n5-c3c(cccc3O4)O6)ccc21.CC1(C)c2ccccc2-c2cccc(N(c3cc4c5c(c3)c3cccc6c3n5-c3c(cccc3O4)O6)c3cccc4ccccc34)c21.[W].[c-]1cc2c3c(c1)c1cccc4c1n3-c1c(cccc1O4)O2.[c-]1ccccc1-c1ccccc1
InChIInChI=1S/2C43H28N2O2.C39H26N2O2.C18H8NO2.C15H13.C12H9.W/c1-43(2)32-17-6-5-14-28(32)29-15-8-19-34(39(29)43)44(33-18-7-12-25-11-3-4-13-27(25)33)26-23-31-30-16-9-20-35-40(30)45-41(31)38(24-26)47-37-22-10-21-36(46-35)42(37)45;1-43(2)34-13-6-5-11-30(34)32-22-28(19-20-35(32)43)44(27-18-17-25-9-3-4-10-26(25)21-27)29-23-33-31-12-7-14-36-40(31)45-41(33)39(24-29)47-38-16-8-15-37(46-36)42(38)45;1-39(2)30-14-7-6-12-26(30)28-20-24(18-19-31(28)39)40(23-10-4-3-5-11-23)25-21-29-27-13-8-15-32-36(27)41-37(29)35(22-25)43-34-17-9-16-33(42-32)38(34)41;1-4-10-11-5-2-7-13-17(11)19-16(10)12(6-1)20-14-8-3-9-15(21-13)18(14)19;1-15(2)13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;1-3-7-11(8-4-1)12-9-5-2-6-10-12;/h2*3-24H,1-2H3;3-22H,1-2H3;1,3-9H;3-9H,1-2H3;1-9H;/q;;;3*-1;
InChIKeyDQATYOLZGDKECN-UHFFFAOYSA-N
MW2564.65 g/mol
LogP46.36
Rot. Bonds10

About CID 163677286

CID 163677286 (PubChem CID 163677286) has the molecular formula C170H112N7O8W-3 and a molecular weight of 2564.65 g/mol.

Molecular Properties

Compound NameCID 163677286
PubChem CID163677286
Molecular FormulaC170H112N7O8W-3
Molecular Weight2564.65 g/mol
Exact Mass2562.81
IUPAC Name—
SMILESCC1(C)c2[c-]cccc2-c2ccccc21.CC1(C)c2ccccc2-c2cc(N(c3ccc4ccccc4c3)c3cc4c5c(c3)c3cccc6c3n5-c3c(cccc3O4)O6)ccc21.CC1(C)c2ccccc2-c2cc(N(c3ccccc3)c3cc4c5c(c3)c3cccc6c3n5-c3c(cccc3O4)O6)ccc21.CC1(C)c2ccccc2-c2cccc(N(c3cc4c5c(c3)c3cccc6c3n5-c3c(cccc3O4)O6)c3cccc4ccccc34)c21.[W].[c-]1cc2c3c(c1)c1cccc4c1n3-c1c(cccc1O4)O2.[c-]1ccccc1-c1ccccc1
InChIInChI=1S/2C43H28N2O2.C39H26N2O2.C18H8NO2.C15H13.C12H9.W/c1-43(2)32-17-6-5-14-28(32)29-15-8-19-34(39(29)43)44(33-18-7-12-25-11-3-4-13-27(25)33)26-23-31-30-16-9-20-35-40(30)45-41(31)38(24-26)47-37-22-10-21-36(46-35)42(37)45;1-43(2)34-13-6-5-11-30(34)32-22-28(19-20-35(32)43)44(27-18-17-25-9-3-4-10-26(25)21-27)29-23-33-31-12-7-14-36-40(31)45-41(33)39(24-29)47-38-16-8-15-37(46-36)42(38)45;1-39(2)30-14-7-6-12-26(30)28-20-24(18-19-31(28)39)40(23-10-4-3-5-11-23)25-21-29-27-13-8-15-32-36(27)41-37(29)35(22-25)43-34-17-9-16-33(42-32)38(34)41;1-4-10-11-5-2-7-13-17(11)19-16(10)12(6-1)20-14-8-3-9-15(21-13)18(14)19;1-15(2)13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;1-3-7-11(8-4-1)12-9-5-2-6-10-12;/h2*3-24H,1-2H3;3-22H,1-2H3;1,3-9H;3-9H,1-2H3;1-9H;/q;;;3*-1;
InChIKeyDQATYOLZGDKECN-UHFFFAOYSA-N
XLogP46.36
TPSA103.28 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms186
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002564.65
LogP ≤ 546.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 163677286?
The IUPAC name of CID 163677286 (CID 163677286) is not available.
What is the SMILES notation for CID 163677286?
The canonical SMILES for CID 163677286 is CC1(C)c2[c-]cccc2-c2ccccc21.CC1(C)c2ccccc2-c2cc(N(c3ccc4ccccc4c3)c3cc4c5c(c3)c3cccc6c3n5-c3c(cccc3O4)O6)ccc21.CC1(C)c2ccccc2-c2cc(N(c3ccccc3)c3cc4c5c(c3)c3cccc6c3n5-c3c(cccc3O4)O6)ccc21.CC1(C)c2ccccc2-c2cccc(N(c3cc4c5c(c3)c3cccc6c3n5-c3c(cccc3O4)O6)c3cccc4ccccc34)c21.[W].[c-]1cc2c3c(c1)c1cccc4c1n3-c1c(cccc1O4)O2.[c-]1ccccc1-c1ccccc1.
What is the InChIKey of CID 163677286?
The InChIKey is DQATYOLZGDKECN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C43H28N2O2.C39H26N2O2.C18H8NO2.C15H13.C12H9.W/c1-43(2)32-17-6-5-14-28(32)29-15-8-19-34(39(29)43)44(33-18-7-12-25-11-3-4-13-27(25)33)26-23-31-30-16-9-20-35-40(30)45-41(31)38(24-26)47-37-22-10-21-36(46-35)42(37)45;1-43(2)34-13-6-5-11-30(34)32-22-28(19-20-35(32)43)44(27-18-17-25-9-3-4-10-26(25)21-27)29-23-33-31-12-7-14-36-40(31)45-41(33)39(24-29)47-38-16-8-15-37(46-36)42(38)45;1-39(2)30-14-7-6-12-26(30)28-20-24(18-19-31(28)39)40(23-10-4-3-5-11-23)25-21-29-27-13-8-15-32-36(27)41-37(29)35(22-25)43-34-17-9-16-33(42-32)38(34)41;1-4-10-11-5-2-7-13-17(11)19-16(10)12(6-1)20-14-8-3-9-15(21-13)18(14)19;1-15(2)13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;1-3-7-11(8-4-1)12-9-5-2-6-10-12;/h2*3-24H,1-2H3;3-22H,1-2H3;1,3-9H;3-9H,1-2H3;1-9H;/q;;;3*-1;.
What are the key properties of CID 163677286?
CID 163677286 has a molecular weight of 2564.65 g/mol, XLogP of 46.36, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163677286 is sourced from PubChem (CID 163677286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).