CID 157295994

C201H147AlN13O3+ — CID 157295994

IUPAC—
SMILESCOc1cccc2cccnc12.Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1.[Al]Oc1cccc2cccnc12.c1cc2c3c(c1)ccc[n+]3CO2.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc(N(c2ccc(N(c3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3)c3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3)cc2)c2ccc3ccccc3c2)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1
InChIInChI=1S/C66H48N4.C44H32N2.C36H24N2.C26H20N2.C10H8NO.C10H9NO.C9H7NO.Al/c1-4-22-55(23-5-1)68(64-31-28-49-16-10-13-19-52(49)46-64)61-40-34-58(35-41-61)67(59-36-42-62(43-37-59)69(56-24-6-2-7-25-56)65-32-29-50-17-11-14-20-53(50)47-65)60-38-44-63(45-39-60)70(57-26-8-3-9-27-57)66-33-30-51-18-12-15-21-54(51)48-66;1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;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;1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17;1-3-8-4-2-6-11-7-12-9(5-1)10(8)11;1-12-9-6-2-4-8-5-3-7-11-10(8)9;11-8-5-1-3-7-4-2-6-10-9(7)8;/h1-48H;1-32H;1-24H;3-16H,1-2H3;1-6H,7H2;2-7H,1H3;1-6,11H;/q;;;;+1;;;+1/p-1
InChIKeyHESCVUSTNABOMB-UHFFFAOYSA-M
MW2819.46 g/mol
LogP53.32
Rot. Bonds26

About CID 157295994

CID 157295994 (PubChem CID 157295994) has the molecular formula C201H147AlN13O3+ and a molecular weight of 2819.46 g/mol.

Molecular Properties

Compound NameCID 157295994
PubChem CID157295994
Molecular FormulaC201H147AlN13O3+
Molecular Weight2819.46 g/mol
Exact Mass2817.16
IUPAC Name—
SMILESCOc1cccc2cccnc12.Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1.[Al]Oc1cccc2cccnc12.c1cc2c3c(c1)ccc[n+]3CO2.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc(N(c2ccc(N(c3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3)c3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3)cc2)c2ccc3ccccc3c2)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1
InChIInChI=1S/C66H48N4.C44H32N2.C36H24N2.C26H20N2.C10H8NO.C10H9NO.C9H7NO.Al/c1-4-22-55(23-5-1)68(64-31-28-49-16-10-13-19-52(49)46-64)61-40-34-58(35-41-61)67(59-36-42-62(43-37-59)69(56-24-6-2-7-25-56)65-32-29-50-17-11-14-20-53(50)47-65)60-38-44-63(45-39-60)70(57-26-8-3-9-27-57)66-33-30-51-18-12-15-21-54(51)48-66;1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;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;1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17;1-3-8-4-2-6-11-7-12-9(5-1)10(8)11;1-12-9-6-2-4-8-5-3-7-11-10(8)9;11-8-5-1-3-7-4-2-6-10-9(7)8;/h1-48H;1-32H;1-24H;3-16H,1-2H3;1-6H,7H2;2-7H,1H3;1-6,11H;/q;;;;+1;;;+1/p-1
InChIKeyHESCVUSTNABOMB-UHFFFAOYSA-M
XLogP53.32
TPSA112.43 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds26
Heavy Atoms218
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002819.46
LogP ≤ 553.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze CID 157295994 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 157295994?
The IUPAC name of CID 157295994 (CID 157295994) is not available.
What is the SMILES notation for CID 157295994?
The canonical SMILES for CID 157295994 is COc1cccc2cccnc12.Cc1cc(-c2ccccc2)c2ccc3c(-c4ccccc4)cc(C)nc3c2n1.[Al]Oc1cccc2cccnc12.c1cc2c3c(c1)ccc[n+]3CO2.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc(N(c2ccc(N(c3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3)c3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3)cc2)c2ccc3ccccc3c2)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.
What is the InChIKey of CID 157295994?
The InChIKey is HESCVUSTNABOMB-UHFFFAOYSA-M. The full InChI is InChI=1S/C66H48N4.C44H32N2.C36H24N2.C26H20N2.C10H8NO.C10H9NO.C9H7NO.Al/c1-4-22-55(23-5-1)68(64-31-28-49-16-10-13-19-52(49)46-64)61-40-34-58(35-41-61)67(59-36-42-62(43-37-59)69(56-24-6-2-7-25-56)65-32-29-50-17-11-14-20-53(50)47-65)60-38-44-63(45-39-60)70(57-26-8-3-9-27-57)66-33-30-51-18-12-15-21-54(51)48-66;1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;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;1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17;1-3-8-4-2-6-11-7-12-9(5-1)10(8)11;1-12-9-6-2-4-8-5-3-7-11-10(8)9;11-8-5-1-3-7-4-2-6-10-9(7)8;/h1-48H;1-32H;1-24H;3-16H,1-2H3;1-6H,7H2;2-7H,1H3;1-6,11H;/q;;;;+1;;;+1/p-1.
What are the key properties of CID 157295994?
CID 157295994 has a molecular weight of 2819.46 g/mol, XLogP of 53.32, 26 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157295994 is sourced from PubChem (CID 157295994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).