CID 157274614

C115H80AlN6O — CID 157274614

IUPAC—
SMILES[AlH]Oc1cccc2cccnc12.c1ccc(-c2c3ccccc3c(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3ccccc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C44H32N2.C38H25N.C24H16N2.C9H7NO.Al.H/c1-3-17-37(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;1-2-12-26(13-3-1)37-31-16-4-6-18-33(31)38(34-19-7-5-17-32(34)37)27-22-24-28(25-23-27)39-35-20-10-8-14-29(35)30-15-9-11-21-36(30)39;1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;11-8-5-1-3-7-4-2-6-10-9(7)8;;/h1-32H;1-25H;1-16H;1-6,11H;;/q;;;;+1;/p-1
InChIKeyAYYHHHITOXYLLE-UHFFFAOYSA-M
MW1588.93 g/mol
LogP30.57
Rot. Bonds13

About CID 157274614

CID 157274614 (PubChem CID 157274614) has the molecular formula C115H80AlN6O and a molecular weight of 1588.93 g/mol.

Molecular Properties

Compound NameCID 157274614
PubChem CID157274614
Molecular FormulaC115H80AlN6O
Molecular Weight1588.93 g/mol
Exact Mass1587.62
IUPAC Name—
SMILES[AlH]Oc1cccc2cccnc12.c1ccc(-c2c3ccccc3c(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3ccccc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1
InChIInChI=1S/C44H32N2.C38H25N.C24H16N2.C9H7NO.Al.H/c1-3-17-37(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;1-2-12-26(13-3-1)37-31-16-4-6-18-33(31)38(34-19-7-5-17-32(34)37)27-22-24-28(25-23-27)39-35-20-10-8-14-29(35)30-15-9-11-21-36(30)39;1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;11-8-5-1-3-7-4-2-6-10-9(7)8;;/h1-32H;1-25H;1-16H;1-6,11H;;/q;;;;+1;/p-1
InChIKeyAYYHHHITOXYLLE-UHFFFAOYSA-M
XLogP30.57
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms123
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001588.93
LogP ≤ 530.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 157274614?
The IUPAC name of CID 157274614 (CID 157274614) is not available.
What is the SMILES notation for CID 157274614?
The canonical SMILES for CID 157274614 is [AlH]Oc1cccc2cccnc12.c1ccc(-c2c3ccccc3c(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3ccccc23)cc1.c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.
What is the InChIKey of CID 157274614?
The InChIKey is AYYHHHITOXYLLE-UHFFFAOYSA-M. The full InChI is InChI=1S/C44H32N2.C38H25N.C24H16N2.C9H7NO.Al.H/c1-3-17-37(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;1-2-12-26(13-3-1)37-31-16-4-6-18-33(31)38(34-19-7-5-17-32(34)37)27-22-24-28(25-23-27)39-35-20-10-8-14-29(35)30-15-9-11-21-36(30)39;1-3-7-17(8-4-1)19-13-15-25-23-21(19)11-12-22-20(14-16-26-24(22)23)18-9-5-2-6-10-18;11-8-5-1-3-7-4-2-6-10-9(7)8;;/h1-32H;1-25H;1-16H;1-6,11H;;/q;;;;+1;/p-1.
What are the key properties of CID 157274614?
CID 157274614 has a molecular weight of 1588.93 g/mol, XLogP of 30.57, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157274614 is sourced from PubChem (CID 157274614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).