CID 157149179

C210H154Al2N16O3 — CID 157149179

IUPAC—
SMILESCCCCc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(C)cc4)cc3)cc2)cc1.Cc1cc(-n2c3ccncc3c3cnccc32)ccc1-c1ccc(-n2c3ccncc3c3cnccc32)cc1C.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.[AlH]Oc1cccc2cccnc12.c1ccc(-c2cc3c4cc(-c5ccccc5)c(-c5ccccc5)cc4c4cc(-c5ccccc5)c(-c5ccccc5)cc4c3cc2-c2ccccc2)cc1.c1ccc(-c2ccccc2-c2ccc3c(c2)c2ncccc2n3-c2cccc(-n3c4ccc(-c5ccccc5-c5ccccn5)cc4c4ncccc43)c2)nc1
InChIInChI=1S/C54H36.C50H32N6.C41H38N2.C34H24N6.C12H10O.C10H9NO.C9H7NO.2Al.H/c1-7-19-37(20-8-1)43-31-49-50(32-44(43)38-21-9-2-10-22-38)52-34-46(40-25-13-4-14-26-40)48(42-29-17-6-18-30-42)36-54(52)53-35-47(41-27-15-5-16-28-41)45(33-51(49)53)39-23-11-3-12-24-39;1-3-16-39(43-18-5-7-26-51-43)37(14-1)33-22-24-45-41(30-33)49-47(20-10-28-53-49)55(45)35-12-9-13-36(32-35)56-46-25-23-34(31-42(46)50-48(56)21-11-29-54-50)38-15-2-4-17-40(38)44-19-6-8-27-52-44;1-3-4-11-33-18-26-39(27-19-33)43(37-14-9-6-10-15-37)41-30-22-35(23-31-41)34-20-28-40(29-21-34)42(36-12-7-5-8-13-36)38-24-16-32(2)17-25-38;1-21-15-23(39-31-7-11-35-17-27(31)28-18-36-12-8-32(28)39)3-5-25(21)26-6-4-24(16-22(26)2)40-33-9-13-37-19-29(33)30-20-38-14-10-34(30)40;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-5-6-8-3-2-4-9(12)10(8)11-7;11-8-5-1-3-7-4-2-6-10-9(7)8;;;/h1-36H;1-32H;5-10,12-31H,3-4,11H2,1-2H3;3-20H,1-2H3;1-9,13H;2-6,12H,1H3;1-6,11H;;;/q;;;;;;;+1;+2;/p-3
InChIKeyALBCRGVVVLBGRI-UHFFFAOYSA-K
MW3003.61 g/mol
LogP53.60
Rot. Bonds31

About CID 157149179

CID 157149179 (PubChem CID 157149179) has the molecular formula C210H154Al2N16O3 and a molecular weight of 3003.61 g/mol.

Molecular Properties

Compound NameCID 157149179
PubChem CID157149179
Molecular FormulaC210H154Al2N16O3
Molecular Weight3003.61 g/mol
Exact Mass3001.20
IUPAC Name—
SMILESCCCCc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(C)cc4)cc3)cc2)cc1.Cc1cc(-n2c3ccncc3c3cnccc32)ccc1-c1ccc(-n2c3ccncc3c3cnccc32)cc1C.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.[AlH]Oc1cccc2cccnc12.c1ccc(-c2cc3c4cc(-c5ccccc5)c(-c5ccccc5)cc4c4cc(-c5ccccc5)c(-c5ccccc5)cc4c3cc2-c2ccccc2)cc1.c1ccc(-c2ccccc2-c2ccc3c(c2)c2ncccc2n3-c2cccc(-n3c4ccc(-c5ccccc5-c5ccccn5)cc4c4ncccc43)c2)nc1
InChIInChI=1S/C54H36.C50H32N6.C41H38N2.C34H24N6.C12H10O.C10H9NO.C9H7NO.2Al.H/c1-7-19-37(20-8-1)43-31-49-50(32-44(43)38-21-9-2-10-22-38)52-34-46(40-25-13-4-14-26-40)48(42-29-17-6-18-30-42)36-54(52)53-35-47(41-27-15-5-16-28-41)45(33-51(49)53)39-23-11-3-12-24-39;1-3-16-39(43-18-5-7-26-51-43)37(14-1)33-22-24-45-41(30-33)49-47(20-10-28-53-49)55(45)35-12-9-13-36(32-35)56-46-25-23-34(31-42(46)50-48(56)21-11-29-54-50)38-15-2-4-17-40(38)44-19-6-8-27-52-44;1-3-4-11-33-18-26-39(27-19-33)43(37-14-9-6-10-15-37)41-30-22-35(23-31-41)34-20-28-40(29-21-34)42(36-12-7-5-8-13-36)38-24-16-32(2)17-25-38;1-21-15-23(39-31-7-11-35-17-27(31)28-18-36-12-8-32(28)39)3-5-25(21)26-6-4-24(16-22(26)2)40-33-9-13-37-19-29(33)30-20-38-14-10-34(30)40;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-5-6-8-3-2-4-9(12)10(8)11-7;11-8-5-1-3-7-4-2-6-10-9(7)8;;;/h1-36H;1-32H;5-10,12-31H,3-4,11H2,1-2H3;3-20H,1-2H3;1-9,13H;2-6,12H,1H3;1-6,11H;;;/q;;;;;;;+1;+2;/p-3
InChIKeyALBCRGVVVLBGRI-UHFFFAOYSA-K
XLogP53.60
TPSA182.79 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds31
Heavy Atoms231
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003003.61
LogP ≤ 553.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157149179?
The IUPAC name of CID 157149179 (CID 157149179) is not available.
What is the SMILES notation for CID 157149179?
The canonical SMILES for CID 157149179 is CCCCc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(C)cc4)cc3)cc2)cc1.Cc1cc(-n2c3ccncc3c3cnccc32)ccc1-c1ccc(-n2c3ccncc3c3cnccc32)cc1C.Cc1ccc2cccc(O[Al]Oc3ccc(-c4ccccc4)cc3)c2n1.[AlH]Oc1cccc2cccnc12.c1ccc(-c2cc3c4cc(-c5ccccc5)c(-c5ccccc5)cc4c4cc(-c5ccccc5)c(-c5ccccc5)cc4c3cc2-c2ccccc2)cc1.c1ccc(-c2ccccc2-c2ccc3c(c2)c2ncccc2n3-c2cccc(-n3c4ccc(-c5ccccc5-c5ccccn5)cc4c4ncccc43)c2)nc1.
What is the InChIKey of CID 157149179?
The InChIKey is ALBCRGVVVLBGRI-UHFFFAOYSA-K. The full InChI is InChI=1S/C54H36.C50H32N6.C41H38N2.C34H24N6.C12H10O.C10H9NO.C9H7NO.2Al.H/c1-7-19-37(20-8-1)43-31-49-50(32-44(43)38-21-9-2-10-22-38)52-34-46(40-25-13-4-14-26-40)48(42-29-17-6-18-30-42)36-54(52)53-35-47(41-27-15-5-16-28-41)45(33-51(49)53)39-23-11-3-12-24-39;1-3-16-39(43-18-5-7-26-51-43)37(14-1)33-22-24-45-41(30-33)49-47(20-10-28-53-49)55(45)35-12-9-13-36(32-35)56-46-25-23-34(31-42(46)50-48(56)21-11-29-54-50)38-15-2-4-17-40(38)44-19-6-8-27-52-44;1-3-4-11-33-18-26-39(27-19-33)43(37-14-9-6-10-15-37)41-30-22-35(23-31-41)34-20-28-40(29-21-34)42(36-12-7-5-8-13-36)38-24-16-32(2)17-25-38;1-21-15-23(39-31-7-11-35-17-27(31)28-18-36-12-8-32(28)39)3-5-25(21)26-6-4-24(16-22(26)2)40-33-9-13-37-19-29(33)30-20-38-14-10-34(30)40;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;1-7-5-6-8-3-2-4-9(12)10(8)11-7;11-8-5-1-3-7-4-2-6-10-9(7)8;;;/h1-36H;1-32H;5-10,12-31H,3-4,11H2,1-2H3;3-20H,1-2H3;1-9,13H;2-6,12H,1H3;1-6,11H;;;/q;;;;;;;+1;+2;/p-3.
What are the key properties of CID 157149179?
CID 157149179 has a molecular weight of 3003.61 g/mol, XLogP of 53.60, 31 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157149179 is sourced from PubChem (CID 157149179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).