N-[4-[11-[2-(5,6-dihydronaphthalen-2-ylamino)phenyl]chrysen-6-yl]phenyl]-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine

C65H48N2 — CID 166702923

IUPACN-[4-[11-[2-(5,6-dihydronaphthalen-2-ylamino)phenyl]chrysen-6-yl]phenyl]-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cc5c6ccccc6cc(-c6ccccc6Nc6ccc7c(c6)C=CCC7)c5c5ccccc45)cc3)c3cccc4ccccc34)cc21
InChIInChI=1S/C65H48N2/c1-65(2)60-27-13-11-24-53(60)54-37-36-49(40-61(54)65)67(63-29-15-20-43-17-5-8-22-51(43)63)48-34-31-44(32-35-48)57-41-59-50-21-7-6-19-46(50)39-58(64(59)56-26-10-9-23-52(56)57)55-25-12-14-28-62(55)66-47-33-30-42-16-3-4-18-45(42)38-47/h4-15,17-41,66H,3,16H2,1-2H3
InChIKeyMHIINPMLLCRMAZ-UHFFFAOYSA-N
MW857.11 g/mol
LogP18.11
Rot. Bonds7

About N-[4-[11-[2-(5,6-dihydronaphthalen-2-ylamino)phenyl]chrysen-6-yl]phenyl]-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine

N-[4-[11-[2-(5,6-dihydronaphthalen-2-ylamino)phenyl]chrysen-6-yl]phenyl]-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine (PubChem CID 166702923) has the molecular formula C65H48N2 and a molecular weight of 857.11 g/mol. Its IUPAC name is N-[4-[11-[2-(5,6-dihydronaphthalen-2-ylamino)phenyl]chrysen-6-yl]phenyl]-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine.

Molecular Properties

Compound NameN-[4-[11-[2-(5,6-dihydronaphthalen-2-ylamino)phenyl]chrysen-6-yl]phenyl]-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine
PubChem CID166702923
Molecular FormulaC65H48N2
Molecular Weight857.11 g/mol
Exact Mass856.38
IUPAC NameN-[4-[11-[2-(5,6-dihydronaphthalen-2-ylamino)phenyl]chrysen-6-yl]phenyl]-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cc5c6ccccc6cc(-c6ccccc6Nc6ccc7c(c6)C=CCC7)c5c5ccccc45)cc3)c3cccc4ccccc34)cc21
InChIInChI=1S/C65H48N2/c1-65(2)60-27-13-11-24-53(60)54-37-36-49(40-61(54)65)67(63-29-15-20-43-17-5-8-22-51(43)63)48-34-31-44(32-35-48)57-41-59-50-21-7-6-19-46(50)39-58(64(59)56-26-10-9-23-52(56)57)55-25-12-14-28-62(55)66-47-33-30-42-16-3-4-18-45(42)38-47/h4-15,17-41,66H,3,16H2,1-2H3
InChIKeyMHIINPMLLCRMAZ-UHFFFAOYSA-N
XLogP18.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.11
LogP ≤ 518.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9,9-dimethyl-N-naphthalen-1-yl-N-[4-[5-(N-naphthalen-1-ylanilino)naphthalen-1-yl]phenyl]fluoren-2-amine
CID 59221637
N-(9,9-dimethylfluoren-2-yl)-10-phenyl-N-[4-[4-(N-phenylanilino)phenyl]phenyl]phenanthren-3-amine;N-(9,9-dimethylfluoren-2-yl)-10-phenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]phenanthren-3-amine;N,10-diphenyl-N-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]phenanthren-3-amine;N,10-diphenyl-N-[4-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]phenyl]phenanthren-3-amine;methane;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N,10-diphenylphenanthren-3-amine
CID 158051801
8,8-dimethyl-5-N,16-N-dinaphthalen-1-yl-5-N,16-N-di(phenanthren-3-yl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
CID 118633465
9,9-dimethyl-N-naphthalen-1-yl-N-[4-(5-naphthalen-2-yl-9,10-dihydrobenzo[c]phenanthren-8-yl)phenyl]fluoren-3-amine
CID 89086171
8,8-dimethyl-5-N,16-N-di(phenanthren-3-yl)-5-N,16-N-bis(2-phenylphenyl)pentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
CID 118633446
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine
CID 58983323
N-(3-dibenzofuran-2-ylphenyl)-N-(5,6-dihydronaphthalen-2-yl)-9,9-dimethylfluoren-2-amine
CID 118487128
9,9-dimethyl-N-[4-[4-[4-(N-naphthalen-1-ylanilino)phenyl]-2,5-diphenylphenyl]phenyl]-N-phenylfluoren-2-amine
CID 176611486
N-[4-[4-[4-[5,6-dihydronaphthalen-2-yl(naphthalen-1-yl)amino]phenyl]phenyl]phenyl]-N-naphthalen-1-ylnaphthalen-2-amine
CID 131995520
9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 155303624
9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]fluoren-2-amine
CID 163612523
1-N-(9,9-dimethylfluoren-2-yl)-4-N-naphthalen-1-yl-4-N-[4-[N-naphthalen-1-yl-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]-1-N-phenylbenzene-1,4-diamine
CID 59025130

Frequently Asked Questions

What is the IUPAC name of N-[4-[11-[2-(5,6-dihydronaphthalen-2-ylamino)phenyl]chrysen-6-yl]phenyl]-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine?
The IUPAC name of N-[4-[11-[2-(5,6-dihydronaphthalen-2-ylamino)phenyl]chrysen-6-yl]phenyl]-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine (CID 166702923) is N-[4-[11-[2-(5,6-dihydronaphthalen-2-ylamino)phenyl]chrysen-6-yl]phenyl]-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine.
What is the SMILES notation for N-[4-[11-[2-(5,6-dihydronaphthalen-2-ylamino)phenyl]chrysen-6-yl]phenyl]-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine?
The canonical SMILES for N-[4-[11-[2-(5,6-dihydronaphthalen-2-ylamino)phenyl]chrysen-6-yl]phenyl]-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cc5c6ccccc6cc(-c6ccccc6Nc6ccc7c(c6)C=CCC7)c5c5ccccc45)cc3)c3cccc4ccccc34)cc21.
What is the InChIKey of N-[4-[11-[2-(5,6-dihydronaphthalen-2-ylamino)phenyl]chrysen-6-yl]phenyl]-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine?
The InChIKey is MHIINPMLLCRMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H48N2/c1-65(2)60-27-13-11-24-53(60)54-37-36-49(40-61(54)65)67(63-29-15-20-43-17-5-8-22-51(43)63)48-34-31-44(32-35-48)57-41-59-50-21-7-6-19-46(50)39-58(64(59)56-26-10-9-23-52(56)57)55-25-12-14-28-62(55)66-47-33-30-42-16-3-4-18-45(42)38-47/h4-15,17-41,66H,3,16H2,1-2H3.
What are the key properties of N-[4-[11-[2-(5,6-dihydronaphthalen-2-ylamino)phenyl]chrysen-6-yl]phenyl]-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine?
N-[4-[11-[2-(5,6-dihydronaphthalen-2-ylamino)phenyl]chrysen-6-yl]phenyl]-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine has a molecular weight of 857.11 g/mol, XLogP of 18.11, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[11-[2-(5,6-dihydronaphthalen-2-ylamino)phenyl]chrysen-6-yl]phenyl]-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine is sourced from PubChem (CID 166702923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).