N-(4-chrysen-5-ylphenyl)-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine

C51H35NS — CID 170140279

IUPACN-(4-chrysen-5-ylphenyl)-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine
SMILESCC1(C)c2ccccc2-c2c(N(c3ccc(-c4cc5ccccc5c5ccc6ccccc6c45)cc3)c3ccc4c(c3)sc3ccccc34)cccc21
InChIInChI=1S/C51H35NS/c1-51(2)44-18-9-7-17-42(44)50-45(51)19-11-20-46(50)52(36-27-29-40-39-16-8-10-21-47(39)53-48(40)31-36)35-25-22-33(23-26-35)43-30-34-13-4-5-14-37(34)41-28-24-32-12-3-6-15-38(32)49(41)43/h3-31H,1-2H3
InChIKeySWNHULBXHPXZDI-UHFFFAOYSA-N
MW693.92 g/mol
LogP14.96
Rot. Bonds4

About N-(4-chrysen-5-ylphenyl)-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine

N-(4-chrysen-5-ylphenyl)-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine (PubChem CID 170140279) has the molecular formula C51H35NS and a molecular weight of 693.92 g/mol. Its IUPAC name is N-(4-chrysen-5-ylphenyl)-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-(4-chrysen-5-ylphenyl)-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine
PubChem CID170140279
Molecular FormulaC51H35NS
Molecular Weight693.92 g/mol
Exact Mass693.25
IUPAC NameN-(4-chrysen-5-ylphenyl)-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine
SMILESCC1(C)c2ccccc2-c2c(N(c3ccc(-c4cc5ccccc5c5ccc6ccccc6c45)cc3)c3ccc4c(c3)sc3ccccc34)cccc21
InChIInChI=1S/C51H35NS/c1-51(2)44-18-9-7-17-42(44)50-45(51)19-11-20-46(50)52(36-27-29-40-39-16-8-10-21-47(39)53-48(40)31-36)35-25-22-33(23-26-35)43-30-34-13-4-5-14-37(34)41-28-24-32-12-3-6-15-38(32)49(41)43/h3-31H,1-2H3
InChIKeySWNHULBXHPXZDI-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-chrysen-2-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine
CID 170139933
N-benzo[c]phenanthren-6-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine
CID 167184479
N-(9,9-dimethylfluoren-4-yl)-N-(4-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-9-amine
CID 170044310
N-(9,9-dimethylfluoren-4-yl)-N-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)dibenzothiophen-3-amine
CID 170044876
N-benzo[g]phenanthren-4-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-2-amine
CID 167184480
N-(9,9-dimethylfluoren-4-yl)-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine
CID 170044165
N-(4-dibenzothiophen-3-ylphenyl)-9,9-dimethyl-N-(4-naphtho[1,2-b][1]benzofuran-10-ylphenyl)fluoren-4-amine
CID 177121720
N-(9,9-dimethylfluoren-4-yl)-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine
CID 170043602
N-chrysen-4-yl-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-3-amine
CID 170140047
N-(9,9-dimethylfluoren-4-yl)-N-[4-(7-naphthalen-2-ylnaphthalen-2-yl)phenyl]dibenzothiophen-2-amine
CID 177113961
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-[4-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-9,9-dimethylfluoren-4-amine
CID 168840172
N-(9,9-dimethylfluoren-4-yl)-N-[4-(3-naphthalen-2-ylnaphthalen-2-yl)phenyl]dibenzothiophen-4-amine
CID 177113932

Frequently Asked Questions

What is the IUPAC name of N-(4-chrysen-5-ylphenyl)-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine?
The IUPAC name of N-(4-chrysen-5-ylphenyl)-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine (CID 170140279) is N-(4-chrysen-5-ylphenyl)-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine.
What is the SMILES notation for N-(4-chrysen-5-ylphenyl)-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine?
The canonical SMILES for N-(4-chrysen-5-ylphenyl)-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine is CC1(C)c2ccccc2-c2c(N(c3ccc(-c4cc5ccccc5c5ccc6ccccc6c45)cc3)c3ccc4c(c3)sc3ccccc34)cccc21.
What is the InChIKey of N-(4-chrysen-5-ylphenyl)-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine?
The InChIKey is SWNHULBXHPXZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H35NS/c1-51(2)44-18-9-7-17-42(44)50-45(51)19-11-20-46(50)52(36-27-29-40-39-16-8-10-21-47(39)53-48(40)31-36)35-25-22-33(23-26-35)43-30-34-13-4-5-14-37(34)41-28-24-32-12-3-6-15-38(32)49(41)43/h3-31H,1-2H3.
What are the key properties of N-(4-chrysen-5-ylphenyl)-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine?
N-(4-chrysen-5-ylphenyl)-N-(9,9-dimethylfluoren-4-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-5-ylphenyl)-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine is sourced from PubChem (CID 170140279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).