CID 157263835

C155H118B10N12O12S — CID 157263835

IUPAC—
SMILES[B]C1(C)C=Cc2c(c3ncccc3c3ccccc23)O1.[B]C1(C)C=Cc2cc3c4c(ccnc4c2O1)CC=C3.[B]C1(C)C=Cc2ccc3c(ncc4ccccc43)c2O1.[B]C1(C)C=Cc2ccc3cc4ccccc4nc3c2O1.[B]C1(C)C=Cc2ccc3cccnc3c2O1.[B]C1(C)C=Cc2cccc(-c3nc4ccccc4n3C)c2O1.[B]C1(C)C=Cc2cccc(-c3nc4ccccc4o3)c2O1.[B]C1(C)C=Cc2cccc(-c3nccn3C)c2O1.[B]C1(C)C=Cc2cccc(-c3ncco3)c2O1.[B]C1(C)C=Cc2cccc(-c3nccs3)c2O1
InChIInChI=1S/C18H15BN2O.C17H12BNO2.3C17H12BNO.C16H12BNO.C14H13BN2O.C13H10BNO2.C13H10BNOS.C13H10BNO/c1-18(19)11-10-12-6-5-7-13(16(12)22-18)17-20-14-8-3-4-9-15(14)21(17)2;1-17(18)10-9-11-5-4-6-12(15(11)21-17)16-19-13-7-2-3-8-14(13)20-16;1-17(18)9-8-14-12-6-3-2-5-11(12)13-7-4-10-19-15(13)16(14)20-17;1-17(18)9-8-11-6-7-13-10-12-4-2-3-5-14(12)19-15(13)16(11)20-17;1-17(18)9-8-11-6-7-14-13-5-3-2-4-12(13)10-19-15(14)16(11)20-17;1-16(17)7-5-12-9-11-4-2-3-10-6-8-18-14(13(10)11)15(12)19-16;1-14(15)7-6-10-4-3-5-11(12(10)18-14)13-16-8-9-17(13)2;1-13(14)6-5-9-3-2-4-10(11(9)17-13)12-15-7-8-16-12;1-13(14)6-5-9-3-2-4-10(11(9)16-13)12-15-7-8-17-12;1-13(14)7-6-10-5-4-9-3-2-8-15-11(9)12(10)16-13/h3-11H,1-2H3;2-10H,1H3;3*2-10H,1H3;2,4-9H,3H2,1H3;3-9H,1-2H3;2*2-8H,1H3;2-8H,1H3
InChIKeyAUAUTBNHVCXFHK-UHFFFAOYSA-N
MW2480.91 g/mol
LogP32.08
Rot. Bonds5

About CID 157263835

CID 157263835 (PubChem CID 157263835) has the molecular formula C155H118B10N12O12S and a molecular weight of 2480.91 g/mol.

Molecular Properties

Compound NameCID 157263835
PubChem CID157263835
Molecular FormulaC155H118B10N12O12S
Molecular Weight2480.91 g/mol
Exact Mass2480.96
IUPAC Name—
SMILES[B]C1(C)C=Cc2c(c3ncccc3c3ccccc23)O1.[B]C1(C)C=Cc2cc3c4c(ccnc4c2O1)CC=C3.[B]C1(C)C=Cc2ccc3c(ncc4ccccc43)c2O1.[B]C1(C)C=Cc2ccc3cc4ccccc4nc3c2O1.[B]C1(C)C=Cc2ccc3cccnc3c2O1.[B]C1(C)C=Cc2cccc(-c3nc4ccccc4n3C)c2O1.[B]C1(C)C=Cc2cccc(-c3nc4ccccc4o3)c2O1.[B]C1(C)C=Cc2cccc(-c3nccn3C)c2O1.[B]C1(C)C=Cc2cccc(-c3ncco3)c2O1.[B]C1(C)C=Cc2cccc(-c3nccs3)c2O1
InChIInChI=1S/C18H15BN2O.C17H12BNO2.3C17H12BNO.C16H12BNO.C14H13BN2O.C13H10BNO2.C13H10BNOS.C13H10BNO/c1-18(19)11-10-12-6-5-7-13(16(12)22-18)17-20-14-8-3-4-9-15(14)21(17)2;1-17(18)10-9-11-5-4-6-12(15(11)21-17)16-19-13-7-2-3-8-14(13)20-16;1-17(18)9-8-14-12-6-3-2-5-11(12)13-7-4-10-19-15(13)16(14)20-17;1-17(18)9-8-11-6-7-13-10-12-4-2-3-5-14(12)19-15(13)16(11)20-17;1-17(18)9-8-11-6-7-14-13-5-3-2-4-12(13)10-19-15(14)16(11)20-17;1-16(17)7-5-12-9-11-4-2-3-10-6-8-18-14(13(10)11)15(12)19-16;1-14(15)7-6-10-4-3-5-11(12(10)18-14)13-16-8-9-17(13)2;1-13(14)6-5-9-3-2-4-10(11(9)17-13)12-15-7-8-16-12;1-13(14)6-5-9-3-2-4-10(11(9)16-13)12-15-7-8-17-12;1-13(14)7-6-10-5-4-9-3-2-8-15-11(9)12(10)16-13/h3-11H,1-2H3;2-10H,1H3;3*2-10H,1H3;2,4-9H,3H2,1H3;3-9H,1-2H3;2*2-8H,1H3;2-8H,1H3
InChIKeyAUAUTBNHVCXFHK-UHFFFAOYSA-N
XLogP32.08
TPSA257.34 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds5
Heavy Atoms190
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002480.91
LogP ≤ 532.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157263835?
The IUPAC name of CID 157263835 (CID 157263835) is not available.
What is the SMILES notation for CID 157263835?
The canonical SMILES for CID 157263835 is [B]C1(C)C=Cc2c(c3ncccc3c3ccccc23)O1.[B]C1(C)C=Cc2cc3c4c(ccnc4c2O1)CC=C3.[B]C1(C)C=Cc2ccc3c(ncc4ccccc43)c2O1.[B]C1(C)C=Cc2ccc3cc4ccccc4nc3c2O1.[B]C1(C)C=Cc2ccc3cccnc3c2O1.[B]C1(C)C=Cc2cccc(-c3nc4ccccc4n3C)c2O1.[B]C1(C)C=Cc2cccc(-c3nc4ccccc4o3)c2O1.[B]C1(C)C=Cc2cccc(-c3nccn3C)c2O1.[B]C1(C)C=Cc2cccc(-c3ncco3)c2O1.[B]C1(C)C=Cc2cccc(-c3nccs3)c2O1.
What is the InChIKey of CID 157263835?
The InChIKey is AUAUTBNHVCXFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BN2O.C17H12BNO2.3C17H12BNO.C16H12BNO.C14H13BN2O.C13H10BNO2.C13H10BNOS.C13H10BNO/c1-18(19)11-10-12-6-5-7-13(16(12)22-18)17-20-14-8-3-4-9-15(14)21(17)2;1-17(18)10-9-11-5-4-6-12(15(11)21-17)16-19-13-7-2-3-8-14(13)20-16;1-17(18)9-8-14-12-6-3-2-5-11(12)13-7-4-10-19-15(13)16(14)20-17;1-17(18)9-8-11-6-7-13-10-12-4-2-3-5-14(12)19-15(13)16(11)20-17;1-17(18)9-8-11-6-7-14-13-5-3-2-4-12(13)10-19-15(14)16(11)20-17;1-16(17)7-5-12-9-11-4-2-3-10-6-8-18-14(13(10)11)15(12)19-16;1-14(15)7-6-10-4-3-5-11(12(10)18-14)13-16-8-9-17(13)2;1-13(14)6-5-9-3-2-4-10(11(9)17-13)12-15-7-8-16-12;1-13(14)6-5-9-3-2-4-10(11(9)16-13)12-15-7-8-17-12;1-13(14)7-6-10-5-4-9-3-2-8-15-11(9)12(10)16-13/h3-11H,1-2H3;2-10H,1H3;3*2-10H,1H3;2,4-9H,3H2,1H3;3-9H,1-2H3;2*2-8H,1H3;2-8H,1H3.
What are the key properties of CID 157263835?
CID 157263835 has a molecular weight of 2480.91 g/mol, XLogP of 32.08, 5 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157263835 is sourced from PubChem (CID 157263835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).