CID 159056690

C147H103AlN3O — CID 159056690

IUPAC—
SMILESC=Cc1ccc(N(c2ccc(-c3ccc(N(c4ccc(C=C)cc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.[AlH]Oc1cccc2cccnc12.c1ccc(-c2cc3c4cc(-c5ccccc5)c(-c5ccccc5)cc4c4cc(-c5ccccc5)c(-c5ccccc5)cc4c3cc2-c2ccccc2)cc1.c1ccc(-c2cccc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)c2)cc1
InChIInChI=1S/C54H36.C48H36N2.C36H24.C9H7NO.Al.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;1-3-35-19-27-41(28-20-35)49(47-17-9-13-39-11-5-7-15-45(39)47)43-31-23-37(24-32-43)38-25-33-44(34-26-38)50(42-29-21-36(4-2)22-30-42)48-18-10-14-40-12-6-8-16-46(40)48;1-2-10-25(11-3-1)26-12-8-13-27(22-26)28-14-9-15-29(23-28)30-20-21-35-33-18-5-4-16-31(33)32-17-6-7-19-34(32)36(35)24-30;11-8-5-1-3-7-4-2-6-10-9(7)8;;/h1-36H;3-34H,1-2H2;1-24H;1-6,11H;;/q;;;;+1;/p-1
InChIKeyJXYHKTFJVKLRKP-UHFFFAOYSA-M
MW1954.44 g/mol
LogP40.61
Rot. Bonds19

About CID 159056690

CID 159056690 (PubChem CID 159056690) has the molecular formula C147H103AlN3O and a molecular weight of 1954.44 g/mol.

Molecular Properties

Compound NameCID 159056690
PubChem CID159056690
Molecular FormulaC147H103AlN3O
Molecular Weight1954.44 g/mol
Exact Mass1952.79
IUPAC Name—
SMILESC=Cc1ccc(N(c2ccc(-c3ccc(N(c4ccc(C=C)cc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.[AlH]Oc1cccc2cccnc12.c1ccc(-c2cc3c4cc(-c5ccccc5)c(-c5ccccc5)cc4c4cc(-c5ccccc5)c(-c5ccccc5)cc4c3cc2-c2ccccc2)cc1.c1ccc(-c2cccc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)c2)cc1
InChIInChI=1S/C54H36.C48H36N2.C36H24.C9H7NO.Al.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;1-3-35-19-27-41(28-20-35)49(47-17-9-13-39-11-5-7-15-45(39)47)43-31-23-37(24-32-43)38-25-33-44(34-26-38)50(42-29-21-36(4-2)22-30-42)48-18-10-14-40-12-6-8-16-46(40)48;1-2-10-25(11-3-1)26-12-8-13-27(22-26)28-14-9-15-29(23-28)30-20-21-35-33-18-5-4-16-31(33)32-17-6-7-19-34(32)36(35)24-30;11-8-5-1-3-7-4-2-6-10-9(7)8;;/h1-36H;3-34H,1-2H2;1-24H;1-6,11H;;/q;;;;+1;/p-1
InChIKeyJXYHKTFJVKLRKP-UHFFFAOYSA-M
XLogP40.61
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms152
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001954.44
LogP ≤ 540.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[12-[4-[N-naphthalen-1-yl-4-[(Z)-2-phenylethenyl]anilino]phenyl]chrysen-6-yl]phenyl]-N-[4-(2-phenylethenyl)phenyl]naphthalen-1-amine
CID 163884704
N-[4-[4-[(4-ethenylphenyl)methoxy]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 59306565
N-(4-ethenylphenyl)-N-naphthalen-1-ylhexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15,17,19,21,23,25-tridecaen-4-amine
CID 144754323
CID 159839468
CID 159839468
N-[4-[4-(N,4-dinaphthalen-1-ylanilino)phenyl]phenyl]-N-[4-(3-phenylphenyl)phenyl]naphthalen-1-amine
CID 59861426
N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-phenanthren-9-ylphenyl)naphthalen-1-amine
CID 169063067
4-[4-[4-(4-dibenzofuran-4-ylphenyl)-N-(4-triphenylen-2-ylphenyl)anilino]phenyl]-N,N-diphenylaniline;N-[4-[4-[4-(4-dibenzofuran-4-ylphenyl)-N-(4-triphenylen-2-ylphenyl)anilino]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 157429192
4-[4-(N-(4-dibenzofuran-4-ylphenyl)-4-triphenylen-2-ylanilino)phenyl]-N,N-diphenylaniline;N-[4-[4-(N-(4-dibenzofuran-4-ylphenyl)-4-triphenylen-2-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 162213494
N-[4-[4-(N-(3,4-diphenylphenyl)-4-phenylanilino)phenyl]phenyl]-N-[4-(3-phenylphenyl)phenyl]naphthalen-1-amine;N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]-N-[4-(3-phenylphenyl)phenyl]naphthalen-1-amine;N-[4-(3-phenylphenyl)phenyl]-N-[4-[4-(4-phenyl-N-[4-(4-phenylphenyl)phenyl]anilino)phenyl]phenyl]naphthalen-1-amine
CID 159775461
N-[4-[9,9-bis[(4-ethenylphenyl)methyl]fluoren-2-yl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 166977720
N-[4-(3-phenylphenyl)phenyl]-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]naphthalen-1-amine
CID 172501728
N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-naphthalen-1-ylphenanthren-2-amine
CID 169064424

Frequently Asked Questions

What is the IUPAC name of CID 159056690?
The IUPAC name of CID 159056690 (CID 159056690) is not available.
What is the SMILES notation for CID 159056690?
The canonical SMILES for CID 159056690 is C=Cc1ccc(N(c2ccc(-c3ccc(N(c4ccc(C=C)cc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.[AlH]Oc1cccc2cccnc12.c1ccc(-c2cc3c4cc(-c5ccccc5)c(-c5ccccc5)cc4c4cc(-c5ccccc5)c(-c5ccccc5)cc4c3cc2-c2ccccc2)cc1.c1ccc(-c2cccc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)c2)cc1.
What is the InChIKey of CID 159056690?
The InChIKey is JXYHKTFJVKLRKP-UHFFFAOYSA-M. The full InChI is InChI=1S/C54H36.C48H36N2.C36H24.C9H7NO.Al.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;1-3-35-19-27-41(28-20-35)49(47-17-9-13-39-11-5-7-15-45(39)47)43-31-23-37(24-32-43)38-25-33-44(34-26-38)50(42-29-21-36(4-2)22-30-42)48-18-10-14-40-12-6-8-16-46(40)48;1-2-10-25(11-3-1)26-12-8-13-27(22-26)28-14-9-15-29(23-28)30-20-21-35-33-18-5-4-16-31(33)32-17-6-7-19-34(32)36(35)24-30;11-8-5-1-3-7-4-2-6-10-9(7)8;;/h1-36H;3-34H,1-2H2;1-24H;1-6,11H;;/q;;;;+1;/p-1.
What are the key properties of CID 159056690?
CID 159056690 has a molecular weight of 1954.44 g/mol, XLogP of 40.61, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159056690 is sourced from PubChem (CID 159056690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).