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

C49H37NS — CID 155220976

IUPACN-(9,9-dimethylfluoren-2-yl)-N-(2,6-dimethyl-4-phenanthren-9-ylphenyl)dibenzothiophen-3-amine
SMILESCc1cc(-c2cc3ccccc3c3ccccc23)cc(C)c1N(c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C49H37NS/c1-30-25-33(43-27-32-13-5-6-14-36(32)37-15-7-8-16-38(37)43)26-31(2)48(30)50(35-22-24-42-41-18-10-12-20-46(41)51-47(42)29-35)34-21-23-40-39-17-9-11-19-44(39)49(3,4)45(40)28-34/h5-29H,1-4H3
InChIKeyBUDPQBFZLDCATG-UHFFFAOYSA-N
MW671.91 g/mol
LogP14.42
Rot. Bonds4

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

N-(9,9-dimethylfluoren-2-yl)-N-(2,6-dimethyl-4-phenanthren-9-ylphenyl)dibenzothiophen-3-amine (PubChem CID 155220976) has the molecular formula C49H37NS and a molecular weight of 671.91 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-N-(2,6-dimethyl-4-phenanthren-9-ylphenyl)dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-2-yl)-N-(2,6-dimethyl-4-phenanthren-9-ylphenyl)dibenzothiophen-3-amine
PubChem CID155220976
Molecular FormulaC49H37NS
Molecular Weight671.91 g/mol
Exact Mass671.26
IUPAC NameN-(9,9-dimethylfluoren-2-yl)-N-(2,6-dimethyl-4-phenanthren-9-ylphenyl)dibenzothiophen-3-amine
SMILESCc1cc(-c2cc3ccccc3c3ccccc23)cc(C)c1N(c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C49H37NS/c1-30-25-33(43-27-32-13-5-6-14-36(32)37-15-7-8-16-38(37)43)26-31(2)48(30)50(35-22-24-42-41-18-10-12-20-46(41)51-47(42)29-35)34-21-23-40-39-17-9-11-19-44(39)49(3,4)45(40)28-34/h5-29H,1-4H3
InChIKeyBUDPQBFZLDCATG-UHFFFAOYSA-N
XLogP14.42
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.91
LogP ≤ 514.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(9,9-dimethylfluoren-2-yl)-N-(2,6-dimethyl-4-phenanthren-9-ylphenyl)dibenzothiophen-3-amine with MolForge

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Related Compounds

N-(9,9-dimethylfluoren-2-yl)-N-(2,6-dimethyl-4-naphthalen-2-ylphenyl)dibenzothiophen-3-amine
CID 155221049
N-(4-dibenzothiophen-3-ylphenyl)-9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)fluoren-2-amine
CID 134464879
N-(2,6-dimethyl-4-phenanthren-9-ylphenyl)-9,9-dimethyl-N-[4-(2-phenylphenyl)phenyl]fluoren-2-amine
CID 155221112
N-(4-chrysen-6-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-amine
CID 170675872
N-(9,9-dimethylfluoren-2-yl)-N-(3-phenanthren-9-yl-2-phenylphenyl)dibenzothiophen-3-amine
CID 177274801
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-(2-methyl-6-naphthalen-2-yl-4-phenanthren-9-ylphenyl)fluoren-2-amine
CID 155623482
N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)-1-phenanthren-9-yldibenzofuran-2-amine
CID 177280608
N-(11,11-dimethylbenzo[b]fluoren-2-yl)-N-(9,9,10,10-tetramethylphenanthren-2-yl)dibenzothiophen-3-amine
CID 163876739
N-(11,11-dimethylbenzo[b]fluoren-9-yl)-N-phenyldibenzothiophen-3-amine
CID 156554191
N,N-bis(9,9-dimethylfluoren-2-yl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-amine
CID 146647948
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)-N-(4-naphtho[2,1-b][1]benzothiol-1-ylphenyl)dibenzothiophen-3-amine
CID 168807446

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-(2,6-dimethyl-4-phenanthren-9-ylphenyl)dibenzothiophen-3-amine?
The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-(2,6-dimethyl-4-phenanthren-9-ylphenyl)dibenzothiophen-3-amine (CID 155220976) is N-(9,9-dimethylfluoren-2-yl)-N-(2,6-dimethyl-4-phenanthren-9-ylphenyl)dibenzothiophen-3-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-N-(2,6-dimethyl-4-phenanthren-9-ylphenyl)dibenzothiophen-3-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-N-(2,6-dimethyl-4-phenanthren-9-ylphenyl)dibenzothiophen-3-amine is Cc1cc(-c2cc3ccccc3c3ccccc23)cc(C)c1N(c1ccc2c(c1)C(C)(C)c1ccccc1-2)c1ccc2c(c1)sc1ccccc12.
What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-N-(2,6-dimethyl-4-phenanthren-9-ylphenyl)dibenzothiophen-3-amine?
The InChIKey is BUDPQBFZLDCATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37NS/c1-30-25-33(43-27-32-13-5-6-14-36(32)37-15-7-8-16-38(37)43)26-31(2)48(30)50(35-22-24-42-41-18-10-12-20-46(41)51-47(42)29-35)34-21-23-40-39-17-9-11-19-44(39)49(3,4)45(40)28-34/h5-29H,1-4H3.
What are the key properties of N-(9,9-dimethylfluoren-2-yl)-N-(2,6-dimethyl-4-phenanthren-9-ylphenyl)dibenzothiophen-3-amine?
N-(9,9-dimethylfluoren-2-yl)-N-(2,6-dimethyl-4-phenanthren-9-ylphenyl)dibenzothiophen-3-amine has a molecular weight of 671.91 g/mol, XLogP of 14.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethylfluoren-2-yl)-N-(2,6-dimethyl-4-phenanthren-9-ylphenyl)dibenzothiophen-3-amine is sourced from PubChem (CID 155220976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).