N-[4-[10-[(3E,5Z)-hepta-1,3,5-trien-4-yl]anthracen-9-yl]phenyl]-N-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-1-amine

C63H45N — CID 143743724

IUPACN-[4-[10-[(3E,5Z)-hepta-1,3,5-trien-4-yl]anthracen-9-yl]phenyl]-N-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-1-amine
SMILESC=C/C=C(\C=C/C)c1c2ccccc2c(-c2ccc(N(c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc3)c3cccc4ccccc34)cc2)c2ccccc12
InChIInChI=1S/C63H45N/c1-3-19-44(20-4-2)60-51-26-10-14-30-55(51)62(56-31-15-11-27-52(56)60)46-35-39-48(40-36-46)64(59-34-18-24-43-21-8-9-25-50(43)59)49-41-37-47(38-42-49)63-57-32-16-12-28-53(57)61(45-22-6-5-7-23-45)54-29-13-17-33-58(54)63/h3-42H,1H2,2H3/b20-4-,44-19+
InChIKeyJORVFCRKYHQIJW-UFTSTXGVSA-N
MW816.06 g/mol
LogP18.07
Rot. Bonds9

About N-[4-[10-[(3E,5Z)-hepta-1,3,5-trien-4-yl]anthracen-9-yl]phenyl]-N-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-1-amine

N-[4-[10-[(3E,5Z)-hepta-1,3,5-trien-4-yl]anthracen-9-yl]phenyl]-N-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-1-amine (PubChem CID 143743724) has the molecular formula C63H45N and a molecular weight of 816.06 g/mol. Its IUPAC name is N-[4-[10-[(3E,5Z)-hepta-1,3,5-trien-4-yl]anthracen-9-yl]phenyl]-N-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-1-amine.

Molecular Properties

Compound NameN-[4-[10-[(3E,5Z)-hepta-1,3,5-trien-4-yl]anthracen-9-yl]phenyl]-N-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-1-amine
PubChem CID143743724
Molecular FormulaC63H45N
Molecular Weight816.06 g/mol
Exact Mass815.36
IUPAC NameN-[4-[10-[(3E,5Z)-hepta-1,3,5-trien-4-yl]anthracen-9-yl]phenyl]-N-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-1-amine
SMILESC=C/C=C(\C=C/C)c1c2ccccc2c(-c2ccc(N(c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc3)c3cccc4ccccc34)cc2)c2ccccc12
InChIInChI=1S/C63H45N/c1-3-19-44(20-4-2)60-51-26-10-14-30-55(51)62(56-31-15-11-27-52(56)60)46-35-39-48(40-36-46)64(59-34-18-24-43-21-8-9-25-50(43)59)49-41-37-47(38-42-49)63-57-32-16-12-28-53(57)61(45-22-6-5-7-23-45)54-29-13-17-33-58(54)63/h3-42H,1H2,2H3/b20-4-,44-19+
InChIKeyJORVFCRKYHQIJW-UFTSTXGVSA-N
XLogP18.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.06
LogP ≤ 518.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

N-[4-[10-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]anthracen-9-yl]phenyl]-N-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-1-amine
CID 89078722
5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6,11,12-triphenyltetracene
CID 143060546
N-[4-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-(4-methylphenyl)-2-phenylnaphthalen-1-yl]phenyl]-N-phenyl-4-[(E)-2-phenylethenyl]aniline
CID 143539879
ethane;N-[4-[4-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]-naphthalen-1-ylamino]phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 144918413
9-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-10-phenylanthracen-2-yl]naphtho[2,1-b][1]benzothiole
CID 118629813
6-[4-[N-naphthalen-1-yl-4-[4-(N-[4-(2,3,5,6-tetrahydroxy-4-methylphenyl)phenyl]anilino)phenyl]anilino]phenyl]benzene-1,2,3,4,5-pentol;bis(prop-1-ene)
CID 145442200
3-hepta-1,3,5-trien-4-yl-N,N-bis(4-phenylphenyl)aniline
CID 123189179
N-[4-[3-[4-[N-naphthalen-1-yl-4-(2-phenylethenyl)anilino]phenyl]-1,4-diphenylnaphthalen-2-yl]phenyl]-N-[4-(2-phenylethenyl)phenyl]naphthalen-1-amine
CID 76601630
N-[4-[4-(N-naphthalen-1-yl-4-phenylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 59650467
1,1'-biphenyl;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 172802336
1-N,4-N-dinaphthalen-1-yl-4-N-[4-[4-[4-[N-naphthalen-1-yl-4-(N-naphthalen-1-ylanilino)anilino]phenyl]phenyl]phenyl]-1-N-phenylbenzene-1,4-diamine
CID 58612738
N-naphthalen-1-yl-N-[4-[10-[4-[naphthalen-1-yl(naphthalen-2-yl)amino]phenyl]anthracen-9-yl]phenyl]naphthalen-2-amine
CID 58758001

Frequently Asked Questions

What is the IUPAC name of N-[4-[10-[(3E,5Z)-hepta-1,3,5-trien-4-yl]anthracen-9-yl]phenyl]-N-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-1-amine?
The IUPAC name of N-[4-[10-[(3E,5Z)-hepta-1,3,5-trien-4-yl]anthracen-9-yl]phenyl]-N-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-1-amine (CID 143743724) is N-[4-[10-[(3E,5Z)-hepta-1,3,5-trien-4-yl]anthracen-9-yl]phenyl]-N-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-1-amine.
What is the SMILES notation for N-[4-[10-[(3E,5Z)-hepta-1,3,5-trien-4-yl]anthracen-9-yl]phenyl]-N-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-1-amine?
The canonical SMILES for N-[4-[10-[(3E,5Z)-hepta-1,3,5-trien-4-yl]anthracen-9-yl]phenyl]-N-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-1-amine is C=C/C=C(\C=C/C)c1c2ccccc2c(-c2ccc(N(c3ccc(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)cc3)c3cccc4ccccc34)cc2)c2ccccc12.
What is the InChIKey of N-[4-[10-[(3E,5Z)-hepta-1,3,5-trien-4-yl]anthracen-9-yl]phenyl]-N-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-1-amine?
The InChIKey is JORVFCRKYHQIJW-UFTSTXGVSA-N. The full InChI is InChI=1S/C63H45N/c1-3-19-44(20-4-2)60-51-26-10-14-30-55(51)62(56-31-15-11-27-52(56)60)46-35-39-48(40-36-46)64(59-34-18-24-43-21-8-9-25-50(43)59)49-41-37-47(38-42-49)63-57-32-16-12-28-53(57)61(45-22-6-5-7-23-45)54-29-13-17-33-58(54)63/h3-42H,1H2,2H3/b20-4-,44-19+.
What are the key properties of N-[4-[10-[(3E,5Z)-hepta-1,3,5-trien-4-yl]anthracen-9-yl]phenyl]-N-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-1-amine?
N-[4-[10-[(3E,5Z)-hepta-1,3,5-trien-4-yl]anthracen-9-yl]phenyl]-N-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-1-amine has a molecular weight of 816.06 g/mol, XLogP of 18.07, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[10-[(3E,5Z)-hepta-1,3,5-trien-4-yl]anthracen-9-yl]phenyl]-N-[4-(10-phenylanthracen-9-yl)phenyl]naphthalen-1-amine is sourced from PubChem (CID 143743724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).