CID 157079288

C141H96BN10OPS — CID 157079288

IUPAC—
SMILES[B]CP.c1ccc(-c2ccc(N3c4ccc5ccccc5c4N(c4ccc(-c5ccccc5)cc4)c4ccc5ccccc5c43)cc2)cc1.c1ccc(-c2ccc(N3c4ccc5ccccc5c4Oc4ccc5ccccc5c43)cn2)nc1.c1ccc(-c2ccc(N3c4ccc5ccccc5c4Sc4ccc5ccccc5c43)cn2)nc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1
InChIInChI=1S/C44H30N2.C36H24N2.C30H19N3O.C30H19N3S.CH4BP/c1-3-11-31(12-4-1)33-19-25-37(26-20-33)45-41-29-23-36-16-8-10-18-40(36)44(41)46(42-30-24-35-15-7-9-17-39(35)43(42)45)38-27-21-34(22-28-38)32-13-5-2-6-14-32;1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;2*1-3-9-23-20(7-1)13-17-28-29(23)33(22-14-15-26(32-19-22)25-11-5-6-18-31-25)27-16-12-21-8-2-4-10-24(21)30(27)34-28;2-1-3/h1-30H;1-24H;2*1-19H;1,3H2
InChIKeyIOXDUEPBCLKJEW-UHFFFAOYSA-N
MW2020.24 g/mol
LogP38.53
Rot. Bonds11

About CID 157079288

CID 157079288 (PubChem CID 157079288) has the molecular formula C141H96BN10OPS and a molecular weight of 2020.24 g/mol.

Molecular Properties

Compound NameCID 157079288
PubChem CID157079288
Molecular FormulaC141H96BN10OPS
Molecular Weight2020.24 g/mol
Exact Mass2018.73
IUPAC Name—
SMILES[B]CP.c1ccc(-c2ccc(N3c4ccc5ccccc5c4N(c4ccc(-c5ccccc5)cc4)c4ccc5ccccc5c43)cc2)cc1.c1ccc(-c2ccc(N3c4ccc5ccccc5c4Oc4ccc5ccccc5c43)cn2)nc1.c1ccc(-c2ccc(N3c4ccc5ccccc5c4Sc4ccc5ccccc5c43)cn2)nc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1
InChIInChI=1S/C44H30N2.C36H24N2.C30H19N3O.C30H19N3S.CH4BP/c1-3-11-31(12-4-1)33-19-25-37(26-20-33)45-41-29-23-36-16-8-10-18-40(36)44(41)46(42-30-24-35-15-7-9-17-39(35)43(42)45)38-27-21-34(22-28-38)32-13-5-2-6-14-32;1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;2*1-3-9-23-20(7-1)13-17-28-29(23)33(22-14-15-26(32-19-22)25-11-5-6-18-31-25)27-16-12-21-8-2-4-10-24(21)30(27)34-28;2-1-3/h1-30H;1-24H;2*1-19H;1,3H2
InChIKeyIOXDUEPBCLKJEW-UHFFFAOYSA-N
XLogP38.53
TPSA83.61 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002020.24
LogP ≤ 538.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157079288?
The IUPAC name of CID 157079288 (CID 157079288) is not available.
What is the SMILES notation for CID 157079288?
The canonical SMILES for CID 157079288 is [B]CP.c1ccc(-c2ccc(N3c4ccc5ccccc5c4N(c4ccc(-c5ccccc5)cc4)c4ccc5ccccc5c43)cc2)cc1.c1ccc(-c2ccc(N3c4ccc5ccccc5c4Oc4ccc5ccccc5c43)cn2)nc1.c1ccc(-c2ccc(N3c4ccc5ccccc5c4Sc4ccc5ccccc5c43)cn2)nc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.
What is the InChIKey of CID 157079288?
The InChIKey is IOXDUEPBCLKJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N2.C36H24N2.C30H19N3O.C30H19N3S.CH4BP/c1-3-11-31(12-4-1)33-19-25-37(26-20-33)45-41-29-23-36-16-8-10-18-40(36)44(41)46(42-30-24-35-15-7-9-17-39(35)43(42)45)38-27-21-34(22-28-38)32-13-5-2-6-14-32;1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;2*1-3-9-23-20(7-1)13-17-28-29(23)33(22-14-15-26(32-19-22)25-11-5-6-18-31-25)27-16-12-21-8-2-4-10-24(21)30(27)34-28;2-1-3/h1-30H;1-24H;2*1-19H;1,3H2.
What are the key properties of CID 157079288?
CID 157079288 has a molecular weight of 2020.24 g/mol, XLogP of 38.53, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157079288 is sourced from PubChem (CID 157079288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).