N,N-diphenyl-4-[9-(6-phenylanthracen-2-yl)benzo[b]triphenylen-14-yl]aniline

C60H39N — CID 58855319

IUPACN,N-diphenyl-4-[9-(6-phenylanthracen-2-yl)benzo[b]triphenylen-14-yl]aniline
SMILESc1ccc(-c2ccc3cc4cc(-c5c6ccccc6c(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)c6c7ccccc7c7ccccc7c56)ccc4cc3c2)cc1
InChIInChI=1S/C60H39N/c1-4-16-40(17-5-1)42-28-29-43-38-47-39-45(31-30-44(47)37-46(43)36-42)58-56-27-15-14-26-55(56)57(59-53-24-12-10-22-51(53)52-23-11-13-25-54(52)60(58)59)41-32-34-50(35-33-41)61(48-18-6-2-7-19-48)49-20-8-3-9-21-49/h1-39H
InChIKeyZRSXJTYQRXBPGM-UHFFFAOYSA-N
MW773.98 g/mol
LogP17.08
Rot. Bonds6

About N,N-diphenyl-4-[9-(6-phenylanthracen-2-yl)benzo[b]triphenylen-14-yl]aniline

N,N-diphenyl-4-[9-(6-phenylanthracen-2-yl)benzo[b]triphenylen-14-yl]aniline (PubChem CID 58855319) has the molecular formula C60H39N and a molecular weight of 773.98 g/mol. Its IUPAC name is N,N-diphenyl-4-[9-(6-phenylanthracen-2-yl)benzo[b]triphenylen-14-yl]aniline.

Molecular Properties

Compound NameN,N-diphenyl-4-[9-(6-phenylanthracen-2-yl)benzo[b]triphenylen-14-yl]aniline
PubChem CID58855319
Molecular FormulaC60H39N
Molecular Weight773.98 g/mol
Exact Mass773.31
IUPAC NameN,N-diphenyl-4-[9-(6-phenylanthracen-2-yl)benzo[b]triphenylen-14-yl]aniline
SMILESc1ccc(-c2ccc3cc4cc(-c5c6ccccc6c(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)c6c7ccccc7c7ccccc7c56)ccc4cc3c2)cc1
InChIInChI=1S/C60H39N/c1-4-16-40(17-5-1)42-28-29-43-38-47-39-45(31-30-44(47)37-46(43)36-42)58-56-27-15-14-26-55(56)57(59-53-24-12-10-22-51(53)52-23-11-13-25-54(52)60(58)59)41-32-34-50(35-33-41)61(48-18-6-2-7-19-48)49-20-8-3-9-21-49/h1-39H
InChIKeyZRSXJTYQRXBPGM-UHFFFAOYSA-N
XLogP17.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.98
LogP ≤ 517.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Related Compounds

N,N-diphenyl-6-[9-[6-(N-phenylanilino)naphthalen-2-yl]benzo[b]triphenylen-14-yl]naphthalen-2-amine
CID 58855289
4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-N-phenyl-N-[4-(10-phenylanthracen-9-yl)phenyl]aniline;9,10-dinaphthalen-2-yl-2,6-bis(10-naphthalen-2-ylanthracen-9-yl)anthracene;9,10-dinaphthalen-2-yl-2,6-bis(10-phenylanthracen-9-yl)anthracene
CID 159179813
N,N-diphenyl-4-[8-[4-(N-phenylanilino)phenyl]tetracen-2-yl]aniline
CID 58900733
13,20-diphenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine
CID 166032727
N,N-bis(4-naphthalen-2-ylphenyl)-9,10-diphenylphenanthren-2-amine
CID 169062685
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
3-phenyl-N-[4-(10-phenylphenanthren-9-yl)phenyl]-N-[3-(4-phenylphenyl)phenyl]aniline
CID 155304955
17-phenyl-N-(4-phenylphenyl)-N-triphenylen-2-ylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166033349
9,10-dinaphthalen-2-yl-N-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-N-(4-phenylphenyl)anthracen-2-amine
CID 58963420
10-naphthalen-2-yl-N-phenyl-N-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenanthren-9-amine
CID 155304970
9,10-dinaphthalen-2-ylanthracene;2-N,2-N,6-N,6-N,9,10-hexakis-phenylanthracene-2,6-diamine
CID 161402178
N,N-diphenyl-6-[6-[6-(N-phenylanilino)naphthalen-2-yl]anthracen-2-yl]naphthalen-2-amine
CID 58690845

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-4-[9-(6-phenylanthracen-2-yl)benzo[b]triphenylen-14-yl]aniline?
The IUPAC name of N,N-diphenyl-4-[9-(6-phenylanthracen-2-yl)benzo[b]triphenylen-14-yl]aniline (CID 58855319) is N,N-diphenyl-4-[9-(6-phenylanthracen-2-yl)benzo[b]triphenylen-14-yl]aniline.
What is the SMILES notation for N,N-diphenyl-4-[9-(6-phenylanthracen-2-yl)benzo[b]triphenylen-14-yl]aniline?
The canonical SMILES for N,N-diphenyl-4-[9-(6-phenylanthracen-2-yl)benzo[b]triphenylen-14-yl]aniline is c1ccc(-c2ccc3cc4cc(-c5c6ccccc6c(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)c6c7ccccc7c7ccccc7c56)ccc4cc3c2)cc1.
What is the InChIKey of N,N-diphenyl-4-[9-(6-phenylanthracen-2-yl)benzo[b]triphenylen-14-yl]aniline?
The InChIKey is ZRSXJTYQRXBPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H39N/c1-4-16-40(17-5-1)42-28-29-43-38-47-39-45(31-30-44(47)37-46(43)36-42)58-56-27-15-14-26-55(56)57(59-53-24-12-10-22-51(53)52-23-11-13-25-54(52)60(58)59)41-32-34-50(35-33-41)61(48-18-6-2-7-19-48)49-20-8-3-9-21-49/h1-39H.
What are the key properties of N,N-diphenyl-4-[9-(6-phenylanthracen-2-yl)benzo[b]triphenylen-14-yl]aniline?
N,N-diphenyl-4-[9-(6-phenylanthracen-2-yl)benzo[b]triphenylen-14-yl]aniline has a molecular weight of 773.98 g/mol, XLogP of 17.08, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-4-[9-(6-phenylanthracen-2-yl)benzo[b]triphenylen-14-yl]aniline is sourced from PubChem (CID 58855319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).