N-[4-(11-cyclohexa-2,4-dien-1-yl-11-phenylbenzo[a]fluoren-6-yl)naphthalen-1-yl]-N-phenyldibenzothiophen-3-amine

C57H39NS — CID 170413033

IUPACN-[4-(11-cyclohexa-2,4-dien-1-yl-11-phenylbenzo[a]fluoren-6-yl)naphthalen-1-yl]-N-phenyldibenzothiophen-3-amine
SMILESC1=CCC(C2(c3ccccc3)c3ccccc3-c3c(-c4ccc(N(c5ccccc5)c5ccc6c(c5)sc5ccccc56)c5ccccc45)cc4ccccc4c32)C=C1
InChIInChI=1S/C57H39NS/c1-4-19-39(20-5-1)57(40-21-6-2-7-22-40)51-30-16-14-29-49(51)55-50(36-38-18-10-11-25-43(38)56(55)57)45-34-35-52(46-27-13-12-26-44(45)46)58(41-23-8-3-9-24-41)42-32-33-48-47-28-15-17-31-53(47)59-54(48)37-42/h1-21,23-37,40H,22H2
InChIKeyICDIPZIFRUUBJA-UHFFFAOYSA-N
MW770.01 g/mol
LogP15.94
Rot. Bonds6

About N-[4-(11-cyclohexa-2,4-dien-1-yl-11-phenylbenzo[a]fluoren-6-yl)naphthalen-1-yl]-N-phenyldibenzothiophen-3-amine

N-[4-(11-cyclohexa-2,4-dien-1-yl-11-phenylbenzo[a]fluoren-6-yl)naphthalen-1-yl]-N-phenyldibenzothiophen-3-amine (PubChem CID 170413033) has the molecular formula C57H39NS and a molecular weight of 770.01 g/mol. Its IUPAC name is N-[4-(11-cyclohexa-2,4-dien-1-yl-11-phenylbenzo[a]fluoren-6-yl)naphthalen-1-yl]-N-phenyldibenzothiophen-3-amine.

Molecular Properties

Compound NameN-[4-(11-cyclohexa-2,4-dien-1-yl-11-phenylbenzo[a]fluoren-6-yl)naphthalen-1-yl]-N-phenyldibenzothiophen-3-amine
PubChem CID170413033
Molecular FormulaC57H39NS
Molecular Weight770.01 g/mol
Exact Mass769.28
IUPAC NameN-[4-(11-cyclohexa-2,4-dien-1-yl-11-phenylbenzo[a]fluoren-6-yl)naphthalen-1-yl]-N-phenyldibenzothiophen-3-amine
SMILESC1=CCC(C2(c3ccccc3)c3ccccc3-c3c(-c4ccc(N(c5ccccc5)c5ccc6c(c5)sc5ccccc56)c5ccccc45)cc4ccccc4c32)C=C1
InChIInChI=1S/C57H39NS/c1-4-19-39(20-5-1)57(40-21-6-2-7-22-40)51-30-16-14-29-49(51)55-50(36-38-18-10-11-25-43(38)56(55)57)45-34-35-52(46-27-13-12-26-44(45)46)58(41-23-8-3-9-24-41)42-32-33-48-47-28-15-17-31-53(47)59-54(48)37-42/h1-21,23-37,40H,22H2
InChIKeyICDIPZIFRUUBJA-UHFFFAOYSA-N
XLogP15.94
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.01
LogP ≤ 515.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-[4-(11-cyclohexa-2,4-dien-1-yl-11-phenylbenzo[a]fluoren-6-yl)naphthalen-1-yl]-N-phenyldibenzothiophen-3-amine with MolForge

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Related Compounds

N-[4-(11,11-dimethylbenzo[a]fluoren-6-yl)naphthalen-1-yl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 170412674
N-[4-(9-cyclohexa-2,4-dien-1-yl-9-phenylfluoren-2-yl)phenyl]-9,9-dimethyl-N-(1-phenylnaphthalen-2-yl)fluoren-2-amine
CID 156558180
N-(11,11-dimethylbenzo[b]fluoren-9-yl)-N-phenyldibenzothiophen-3-amine
CID 156554191
3-N'-dibenzothiophen-3-yl-3-N',6-N,6-N-triphenylspiro[benzo[c]fluorene-7,9'-fluorene]-3',6-diamine
CID 168775392
4-(11,11-dimethylbenzo[a]fluoren-6-yl)-N,N-diphenylnaphthalen-1-amine
CID 170412509
N-[4-(11,11-dimethylbenzo[a]fluoren-6-yl)naphthalen-1-yl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 170412528
N-[3-[3-[4-(N-cyclohexa-2,4-dien-1-ylanilino)phenyl]phenyl]phenyl]-N-(3-phenylnaphthalen-2-yl)dibenzothiophen-3-amine
CID 177098538
3-N-dibenzothiophen-3-yl-3-N-naphthalen-1-yl-6-N-phenyl-6-N-(9,9'-spirobi[fluorene]-4-yl)dibenzothiophene-3,6-diamine
CID 167230322
9-cyclohexa-2,4-dien-1-yl-N,9-diphenyl-N-[3-(2-phenyl-21-thia-2-azahexacyclo[11.10.1.03,8.09,24.014,22.015,20]tetracosa-1(23),3,5,7,9,11,13(24),14(22),15(20),16,18-undecaen-17-yl)phenyl]fluoren-3-amine
CID 145313382
9-cyclohexa-2,4-dien-1-yl-N-[2-[3-[9-(3,5-diphenylphenyl)carbazol-3-yl]phenyl]phenyl]-N,9-diphenylfluoren-2-amine
CID 118462727
1-N-dibenzothiophen-3-yl-4-N-phenyl-4-N-(4-phenylnaphthalen-1-yl)-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 177116967
N-phenyl-N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]naphthalen-1-yl]dibenzothiophen-3-amine
CID 153299795

Frequently Asked Questions

What is the IUPAC name of N-[4-(11-cyclohexa-2,4-dien-1-yl-11-phenylbenzo[a]fluoren-6-yl)naphthalen-1-yl]-N-phenyldibenzothiophen-3-amine?
The IUPAC name of N-[4-(11-cyclohexa-2,4-dien-1-yl-11-phenylbenzo[a]fluoren-6-yl)naphthalen-1-yl]-N-phenyldibenzothiophen-3-amine (CID 170413033) is N-[4-(11-cyclohexa-2,4-dien-1-yl-11-phenylbenzo[a]fluoren-6-yl)naphthalen-1-yl]-N-phenyldibenzothiophen-3-amine.
What is the SMILES notation for N-[4-(11-cyclohexa-2,4-dien-1-yl-11-phenylbenzo[a]fluoren-6-yl)naphthalen-1-yl]-N-phenyldibenzothiophen-3-amine?
The canonical SMILES for N-[4-(11-cyclohexa-2,4-dien-1-yl-11-phenylbenzo[a]fluoren-6-yl)naphthalen-1-yl]-N-phenyldibenzothiophen-3-amine is C1=CCC(C2(c3ccccc3)c3ccccc3-c3c(-c4ccc(N(c5ccccc5)c5ccc6c(c5)sc5ccccc56)c5ccccc45)cc4ccccc4c32)C=C1.
What is the InChIKey of N-[4-(11-cyclohexa-2,4-dien-1-yl-11-phenylbenzo[a]fluoren-6-yl)naphthalen-1-yl]-N-phenyldibenzothiophen-3-amine?
The InChIKey is ICDIPZIFRUUBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H39NS/c1-4-19-39(20-5-1)57(40-21-6-2-7-22-40)51-30-16-14-29-49(51)55-50(36-38-18-10-11-25-43(38)56(55)57)45-34-35-52(46-27-13-12-26-44(45)46)58(41-23-8-3-9-24-41)42-32-33-48-47-28-15-17-31-53(47)59-54(48)37-42/h1-21,23-37,40H,22H2.
What are the key properties of N-[4-(11-cyclohexa-2,4-dien-1-yl-11-phenylbenzo[a]fluoren-6-yl)naphthalen-1-yl]-N-phenyldibenzothiophen-3-amine?
N-[4-(11-cyclohexa-2,4-dien-1-yl-11-phenylbenzo[a]fluoren-6-yl)naphthalen-1-yl]-N-phenyldibenzothiophen-3-amine has a molecular weight of 770.01 g/mol, XLogP of 15.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(11-cyclohexa-2,4-dien-1-yl-11-phenylbenzo[a]fluoren-6-yl)naphthalen-1-yl]-N-phenyldibenzothiophen-3-amine is sourced from PubChem (CID 170413033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).