CID 170596904

C47H66BN10O2PS — CID 170596904

IUPAC—
SMILES[B]P.[H]/N=C1C(=C(C)\C(N)=N\c2nc3ccccc3s2)/CCCN/1C1=CC=C(c2cnn(CC34CC5(C)CC(C)(C3)CC(OCCN3CCCC3)(C5)C4)c2C)/C(=C(\O)NC(C)C)N1
InChIInChI=1S/C47H64N10O2S.BH2P/c1-30(2)51-42(58)39-34(15-16-38(53-39)56-19-11-12-33(41(56)49)31(3)40(48)54-43-52-36-13-7-8-14-37(36)60-43)35-22-50-57(32(35)4)29-46-24-44(5)23-45(6,25-46)27-47(26-44,28-46)59-21-20-55-17-9-10-18-55;1-2/h7-8,13-16,22,30,49,51,53,58H,9-12,17-21,23-29H2,1-6H3,(H2,48,52,54);2H2/b33-31-,42-39+,49-41-;
InChIKeyVHLLLHGGXAZEHC-QBZUDWCLSA-N
MW876.97 g/mol
LogP8.61
Rot. Bonds12

About CID 170596904

CID 170596904 (PubChem CID 170596904) has the molecular formula C47H66BN10O2PS and a molecular weight of 876.97 g/mol.

Molecular Properties

Compound NameCID 170596904
PubChem CID170596904
Molecular FormulaC47H66BN10O2PS
Molecular Weight876.97 g/mol
Exact Mass876.49
IUPAC Name—
SMILES[B]P.[H]/N=C1C(=C(C)\C(N)=N\c2nc3ccccc3s2)/CCCN/1C1=CC=C(c2cnn(CC34CC5(C)CC(C)(C3)CC(OCCN3CCCC3)(C5)C4)c2C)/C(=C(\O)NC(C)C)N1
InChIInChI=1S/C47H64N10O2S.BH2P/c1-30(2)51-42(58)39-34(15-16-38(53-39)56-19-11-12-33(41(56)49)31(3)40(48)54-43-52-36-13-7-8-14-37(36)60-43)35-22-50-57(32(35)4)29-46-24-44(5)23-45(6,25-46)27-47(26-44,28-46)59-21-20-55-17-9-10-18-55;1-2/h7-8,13-16,22,30,49,51,53,58H,9-12,17-21,23-29H2,1-6H3,(H2,48,52,54);2H2/b33-31-,42-39+,49-41-;
InChIKeyVHLLLHGGXAZEHC-QBZUDWCLSA-N
XLogP8.61
TPSA152.94 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.97
LogP ≤ 58.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 170596904?
The IUPAC name of CID 170596904 (CID 170596904) is not available.
What is the SMILES notation for CID 170596904?
The canonical SMILES for CID 170596904 is [B]P.[H]/N=C1C(=C(C)\C(N)=N\c2nc3ccccc3s2)/CCCN/1C1=CC=C(c2cnn(CC34CC5(C)CC(C)(C3)CC(OCCN3CCCC3)(C5)C4)c2C)/C(=C(\O)NC(C)C)N1.
What is the InChIKey of CID 170596904?
The InChIKey is VHLLLHGGXAZEHC-QBZUDWCLSA-N. The full InChI is InChI=1S/C47H64N10O2S.BH2P/c1-30(2)51-42(58)39-34(15-16-38(53-39)56-19-11-12-33(41(56)49)31(3)40(48)54-43-52-36-13-7-8-14-37(36)60-43)35-22-50-57(32(35)4)29-46-24-44(5)23-45(6,25-46)27-47(26-44,28-46)59-21-20-55-17-9-10-18-55;1-2/h7-8,13-16,22,30,49,51,53,58H,9-12,17-21,23-29H2,1-6H3,(H2,48,52,54);2H2/b33-31-,42-39+,49-41-;.
What are the key properties of CID 170596904?
CID 170596904 has a molecular weight of 876.97 g/mol, XLogP of 8.61, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170596904 is sourced from PubChem (CID 170596904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).