[(1Z)-buta-1,3-dienyl]benzene;2-N,9,10-trinaphthalen-2-yl-2-N,6-N-diphenylanthracene-2,6-diamine

C66H48N2 — CID 159203789

IUPAC[(1Z)-buta-1,3-dienyl]benzene;2-N,9,10-trinaphthalen-2-yl-2-N,6-N-diphenylanthracene-2,6-diamine
SMILESC=C/C=C\c1ccccc1.c1ccc(Nc2ccc3c(-c4ccc5ccccc5c4)c4cc(N(c5ccccc5)c5ccc6ccccc6c5)ccc4c(-c4ccc5ccccc5c4)c3c2)cc1
InChIInChI=1S/C56H38N2.C10H10/c1-3-19-46(20-4-1)57-47-28-31-51-53(36-47)55(44-25-23-38-13-7-10-16-41(38)33-44)52-32-30-50(37-54(52)56(51)45-26-24-39-14-8-11-17-42(39)34-45)58(48-21-5-2-6-22-48)49-29-27-40-15-9-12-18-43(40)35-49;1-2-3-7-10-8-5-4-6-9-10/h1-37,57H;2-9H,1H2/b;7-3-
InChIKeyKPPRSQBVBBUXLP-KEAXFFGOSA-N
MW869.12 g/mol
LogP18.89
Rot. Bonds9

About [(1Z)-buta-1,3-dienyl]benzene;2-N,9,10-trinaphthalen-2-yl-2-N,6-N-diphenylanthracene-2,6-diamine

[(1Z)-buta-1,3-dienyl]benzene;2-N,9,10-trinaphthalen-2-yl-2-N,6-N-diphenylanthracene-2,6-diamine (PubChem CID 159203789) has the molecular formula C66H48N2 and a molecular weight of 869.12 g/mol. Its IUPAC name is [(1Z)-buta-1,3-dienyl]benzene;2-N,9,10-trinaphthalen-2-yl-2-N,6-N-diphenylanthracene-2,6-diamine.

Molecular Properties

Compound Name[(1Z)-buta-1,3-dienyl]benzene;2-N,9,10-trinaphthalen-2-yl-2-N,6-N-diphenylanthracene-2,6-diamine
PubChem CID159203789
Molecular FormulaC66H48N2
Molecular Weight869.12 g/mol
Exact Mass868.38
IUPAC Name[(1Z)-buta-1,3-dienyl]benzene;2-N,9,10-trinaphthalen-2-yl-2-N,6-N-diphenylanthracene-2,6-diamine
SMILESC=C/C=C\c1ccccc1.c1ccc(Nc2ccc3c(-c4ccc5ccccc5c4)c4cc(N(c5ccccc5)c5ccc6ccccc6c5)ccc4c(-c4ccc5ccccc5c4)c3c2)cc1
InChIInChI=1S/C56H38N2.C10H10/c1-3-19-46(20-4-1)57-47-28-31-51-53(36-47)55(44-25-23-38-13-7-10-16-41(38)33-44)52-32-30-50(37-54(52)56(51)45-26-24-39-14-8-11-17-42(39)34-45)58(48-21-5-2-6-22-48)49-29-27-40-15-9-12-18-43(40)35-49;1-2-3-7-10-8-5-4-6-9-10/h1-37,57H;2-9H,1H2/b;7-3-
InChIKeyKPPRSQBVBBUXLP-KEAXFFGOSA-N
XLogP18.89
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.12
LogP ≤ 518.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

benzene;9,10-dinaphthalen-2-yl-2-N,2-N,6-N-triphenylanthracene-2,6-diamine
CID 158578514
N-phenyl-6-[10-[6-(N-phenylanilino)naphthalen-2-yl]anthracen-9-yl]naphthalen-2-amine
CID 143540583
2-N,6-N,9-trinaphthalen-2-yl-2-N,6-N,10-triphenylanthracene-2,6-diamine
CID 59766461
2-N-naphthalen-1-yl-10-naphthalen-2-yl-2-N,6-N,9-N,9-N-tetraphenylanthracene-2,6,9-triamine
CID 59766176
N-[4-(4-anilinophenyl)phenyl]-N-phenylnaphthalen-2-amine
CID 22389712
2-N,2-N,6-N,6-N,9,10-hexanaphthalen-2-ylanthracene-2,6-diamine
CID 58927073
9,10-dinaphthalen-2-yl-N-phenyl-N-[10-[4-[(E)-2-phenylethenyl]phenyl]anthracen-9-yl]anthracen-2-amine
CID 58963549
9,10-dinaphthalen-2-ylanthracene;N,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]aniline
CID 162261204
9,10-dinaphthalen-2-ylanthracene;2-N,2-N,6-N,6-N,9,10-hexakis-phenylanthracene-2,6-diamine
CID 161402178
9,10-dinaphthalen-2-yl-N-(10-naphthalen-2-ylanthracen-9-yl)-N-[4-[(E)-2-phenylethenyl]phenyl]anthracen-2-amine
CID 58963382
9,10-dinaphthalen-2-yl-2-N,2-N,6-N,6-N-tetrakis(4-phenylphenyl)anthracene-2,6-diamine
CID 88869069
9-[4-[6-[10-naphthalen-2-yl-2,6-bis(N-phenylanilino)anthracen-9-yl]naphthalen-2-yl]phenyl]-2-N,2-N,6-N,6-N,10-pentakis-phenylanthracene-2,6-diamine
CID 134490814

Frequently Asked Questions

What is the IUPAC name of [(1Z)-buta-1,3-dienyl]benzene;2-N,9,10-trinaphthalen-2-yl-2-N,6-N-diphenylanthracene-2,6-diamine?
The IUPAC name of [(1Z)-buta-1,3-dienyl]benzene;2-N,9,10-trinaphthalen-2-yl-2-N,6-N-diphenylanthracene-2,6-diamine (CID 159203789) is [(1Z)-buta-1,3-dienyl]benzene;2-N,9,10-trinaphthalen-2-yl-2-N,6-N-diphenylanthracene-2,6-diamine.
What is the SMILES notation for [(1Z)-buta-1,3-dienyl]benzene;2-N,9,10-trinaphthalen-2-yl-2-N,6-N-diphenylanthracene-2,6-diamine?
The canonical SMILES for [(1Z)-buta-1,3-dienyl]benzene;2-N,9,10-trinaphthalen-2-yl-2-N,6-N-diphenylanthracene-2,6-diamine is C=C/C=C\c1ccccc1.c1ccc(Nc2ccc3c(-c4ccc5ccccc5c4)c4cc(N(c5ccccc5)c5ccc6ccccc6c5)ccc4c(-c4ccc5ccccc5c4)c3c2)cc1.
What is the InChIKey of [(1Z)-buta-1,3-dienyl]benzene;2-N,9,10-trinaphthalen-2-yl-2-N,6-N-diphenylanthracene-2,6-diamine?
The InChIKey is KPPRSQBVBBUXLP-KEAXFFGOSA-N. The full InChI is InChI=1S/C56H38N2.C10H10/c1-3-19-46(20-4-1)57-47-28-31-51-53(36-47)55(44-25-23-38-13-7-10-16-41(38)33-44)52-32-30-50(37-54(52)56(51)45-26-24-39-14-8-11-17-42(39)34-45)58(48-21-5-2-6-22-48)49-29-27-40-15-9-12-18-43(40)35-49;1-2-3-7-10-8-5-4-6-9-10/h1-37,57H;2-9H,1H2/b;7-3-.
What are the key properties of [(1Z)-buta-1,3-dienyl]benzene;2-N,9,10-trinaphthalen-2-yl-2-N,6-N-diphenylanthracene-2,6-diamine?
[(1Z)-buta-1,3-dienyl]benzene;2-N,9,10-trinaphthalen-2-yl-2-N,6-N-diphenylanthracene-2,6-diamine has a molecular weight of 869.12 g/mol, XLogP of 18.89, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z)-buta-1,3-dienyl]benzene;2-N,9,10-trinaphthalen-2-yl-2-N,6-N-diphenylanthracene-2,6-diamine is sourced from PubChem (CID 159203789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).