CID 157259012

C120H93BIN14O2PS — CID 157259012

IUPAC—
SMILESCC(C)(C)c1nnc(-c2ccc3c(c2)C2(c4ccccc4-3)c3ccccc3-c3ccc(-c4nnc(C(C)(C)C)o4)cc32)o1.CS1(C)C(c2cccc(-c3ccccn3)n2)=C(c2ccccc2)C(c2ccccc2)=C1c1cccc(-c2ccccn2)n1.[3H]P([B])I.c1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccccc4)cc(-c4nc5ccccc5n4-c4ccccc4)c3)nc3ccccc32)cc1
InChIInChI=1S/C45H30N6.C38H30N4S.C37H32N4O2.BHIP/c1-4-16-34(17-5-1)49-40-25-13-10-22-37(40)46-43(49)31-28-32(44-47-38-23-11-14-26-41(38)50(44)35-18-6-2-7-19-35)30-33(29-31)45-48-39-24-12-15-27-42(39)51(45)36-20-8-3-9-21-36;1-43(2)37(33-23-13-21-31(41-33)29-19-9-11-25-39-29)35(27-15-5-3-6-16-27)36(28-17-7-4-8-18-28)38(43)34-24-14-22-32(42-34)30-20-10-12-26-40-30;1-35(2,3)33-40-38-31(42-33)21-15-17-25-23-11-7-9-13-27(23)37(29(25)19-21)28-14-10-8-12-24(28)26-18-16-22(20-30(26)37)32-39-41-34(43-32)36(4,5)6;1-3-2/h1-30H;3-26H,1-2H3;7-20H,1-6H3;3H/i;;;3T
InChIKeyOUEBRBAHSIRGKE-NTKYRVKESA-N
MW1965.93 g/mol
LogP29.64
Rot. Bonds14

About CID 157259012

CID 157259012 (PubChem CID 157259012) has the molecular formula C120H93BIN14O2PS and a molecular weight of 1965.93 g/mol.

Molecular Properties

Compound NameCID 157259012
PubChem CID157259012
Molecular FormulaC120H93BIN14O2PS
Molecular Weight1965.93 g/mol
Exact Mass1964.63
IUPAC Name—
SMILESCC(C)(C)c1nnc(-c2ccc3c(c2)C2(c4ccccc4-3)c3ccccc3-c3ccc(-c4nnc(C(C)(C)C)o4)cc32)o1.CS1(C)C(c2cccc(-c3ccccn3)n2)=C(c2ccccc2)C(c2ccccc2)=C1c1cccc(-c2ccccn2)n1.[3H]P([B])I.c1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccccc4)cc(-c4nc5ccccc5n4-c4ccccc4)c3)nc3ccccc32)cc1
InChIInChI=1S/C45H30N6.C38H30N4S.C37H32N4O2.BHIP/c1-4-16-34(17-5-1)49-40-25-13-10-22-37(40)46-43(49)31-28-32(44-47-38-23-11-14-26-41(38)50(44)35-18-6-2-7-19-35)30-33(29-31)45-48-39-24-12-15-27-42(39)51(45)36-20-8-3-9-21-36;1-43(2)37(33-23-13-21-31(41-33)29-19-9-11-25-39-29)35(27-15-5-3-6-16-27)36(28-17-7-4-8-18-28)38(43)34-24-14-22-32(42-34)30-20-10-12-26-40-30;1-35(2,3)33-40-38-31(42-33)21-15-17-25-23-11-7-9-13-27(23)37(29(25)19-21)28-14-10-8-12-24(28)26-18-16-22(20-30(26)37)32-39-41-34(43-32)36(4,5)6;1-3-2/h1-30H;3-26H,1-2H3;7-20H,1-6H3;3H/i;;;3T
InChIKeyOUEBRBAHSIRGKE-NTKYRVKESA-N
XLogP29.64
TPSA182.86 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001965.93
LogP ≤ 529.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157259012?
The IUPAC name of CID 157259012 (CID 157259012) is not available.
What is the SMILES notation for CID 157259012?
The canonical SMILES for CID 157259012 is CC(C)(C)c1nnc(-c2ccc3c(c2)C2(c4ccccc4-3)c3ccccc3-c3ccc(-c4nnc(C(C)(C)C)o4)cc32)o1.CS1(C)C(c2cccc(-c3ccccn3)n2)=C(c2ccccc2)C(c2ccccc2)=C1c1cccc(-c2ccccn2)n1.[3H]P([B])I.c1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccccc4)cc(-c4nc5ccccc5n4-c4ccccc4)c3)nc3ccccc32)cc1.
What is the InChIKey of CID 157259012?
The InChIKey is OUEBRBAHSIRGKE-NTKYRVKESA-N. The full InChI is InChI=1S/C45H30N6.C38H30N4S.C37H32N4O2.BHIP/c1-4-16-34(17-5-1)49-40-25-13-10-22-37(40)46-43(49)31-28-32(44-47-38-23-11-14-26-41(38)50(44)35-18-6-2-7-19-35)30-33(29-31)45-48-39-24-12-15-27-42(39)51(45)36-20-8-3-9-21-36;1-43(2)37(33-23-13-21-31(41-33)29-19-9-11-25-39-29)35(27-15-5-3-6-16-27)36(28-17-7-4-8-18-28)38(43)34-24-14-22-32(42-34)30-20-10-12-26-40-30;1-35(2,3)33-40-38-31(42-33)21-15-17-25-23-11-7-9-13-27(23)37(29(25)19-21)28-14-10-8-12-24(28)26-18-16-22(20-30(26)37)32-39-41-34(43-32)36(4,5)6;1-3-2/h1-30H;3-26H,1-2H3;7-20H,1-6H3;3H/i;;;3T.
What are the key properties of CID 157259012?
CID 157259012 has a molecular weight of 1965.93 g/mol, XLogP of 29.64, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157259012 is sourced from PubChem (CID 157259012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).