N-(4-chrysen-6-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-amine

C51H35NS — CID 170675872

IUPACN-(4-chrysen-6-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cc5c6ccccc6ccc5c5ccccc45)cc3)c3ccc4c(c3)sc3ccccc34)cc21
InChIInChI=1S/C51H35NS/c1-51(2)47-17-9-7-15-41(47)42-27-24-35(29-48(42)51)52(36-25-28-44-43-16-8-10-18-49(43)53-50(44)30-36)34-22-19-33(20-23-34)45-31-46-37-12-4-3-11-32(37)21-26-40(46)38-13-5-6-14-39(38)45/h3-31H,1-2H3
InChIKeyYJKILZMBHPTBAM-UHFFFAOYSA-N
MW693.92 g/mol
LogP14.96
Rot. Bonds4

About N-(4-chrysen-6-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-amine

N-(4-chrysen-6-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-amine (PubChem CID 170675872) has the molecular formula C51H35NS and a molecular weight of 693.92 g/mol. Its IUPAC name is N-(4-chrysen-6-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-(4-chrysen-6-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-amine
PubChem CID170675872
Molecular FormulaC51H35NS
Molecular Weight693.92 g/mol
Exact Mass693.25
IUPAC NameN-(4-chrysen-6-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cc5c6ccccc6ccc5c5ccccc45)cc3)c3ccc4c(c3)sc3ccccc34)cc21
InChIInChI=1S/C51H35NS/c1-51(2)47-17-9-7-15-41(47)42-27-24-35(29-48(42)51)52(36-25-28-44-43-16-8-10-18-49(43)53-50(44)30-36)34-22-19-33(20-23-34)45-31-46-37-12-4-3-11-32(37)21-26-40(46)38-13-5-6-14-39(38)45/h3-31H,1-2H3
InChIKeyYJKILZMBHPTBAM-UHFFFAOYSA-N
XLogP14.96
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.92
LogP ≤ 514.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-dibenzothiophen-3-ylphenyl)-9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)fluoren-2-amine
CID 134464879
N-(9,9-dimethylfluoren-2-yl)-N-(4-naphtho[2,1-b][1]benzothiol-1-ylphenyl)dibenzothiophen-3-amine
CID 168807446
N-(9,9-dimethylfluoren-2-yl)-N-(2,6-dimethyl-4-phenanthren-9-ylphenyl)dibenzothiophen-3-amine
CID 155220976
N-(9,9-dimethylfluoren-2-yl)-N-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylphenyl)dibenzothiophen-3-amine
CID 135229718
N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170043418
9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-2-amine
CID 170042923
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 168839548
9,9-dimethyl-N-naphthalen-2-yl-N-(4-naphtho[1,2-b][1]benzothiol-4-ylphenyl)fluoren-2-amine
CID 177079863
N-(9,9-dimethylfluoren-2-yl)-N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]dibenzothiophen-3-amine
CID 142480678
9,9-dimethyl-N,N-bis(4-phenanthren-2-ylphenyl)fluoren-2-amine;9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)fluoren-2-amine;9,9-dimethyl-N-(4-phenylphenyl)-N-(4-triphenylen-2-ylphenyl)fluoren-2-amine
CID 158135143
9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)-N-[4-(4-phenanthren-9-ylphenyl)phenyl]fluoren-2-amine
CID 166956448
N-(9,9-dimethylfluoren-2-yl)-9-phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 172508899

Frequently Asked Questions

What is the IUPAC name of N-(4-chrysen-6-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-amine?
The IUPAC name of N-(4-chrysen-6-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-amine (CID 170675872) is N-(4-chrysen-6-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-amine.
What is the SMILES notation for N-(4-chrysen-6-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-amine?
The canonical SMILES for N-(4-chrysen-6-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cc5c6ccccc6ccc5c5ccccc45)cc3)c3ccc4c(c3)sc3ccccc34)cc21.
What is the InChIKey of N-(4-chrysen-6-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-amine?
The InChIKey is YJKILZMBHPTBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H35NS/c1-51(2)47-17-9-7-15-41(47)42-27-24-35(29-48(42)51)52(36-25-28-44-43-16-8-10-18-49(43)53-50(44)30-36)34-22-19-33(20-23-34)45-31-46-37-12-4-3-11-32(37)21-26-40(46)38-13-5-6-14-39(38)45/h3-31H,1-2H3.
What are the key properties of N-(4-chrysen-6-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-amine?
N-(4-chrysen-6-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-amine has a molecular weight of 693.92 g/mol, XLogP of 14.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chrysen-6-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-amine is sourced from PubChem (CID 170675872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).