N-(9,9-dimethylfluoren-2-yl)-9-phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine

C53H37NS — CID 172508899

IUPACN-(9,9-dimethylfluoren-2-yl)-9-phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4sc5cccc(-c6ccc7c(ccc8ccccc87)c6)c5c4c3)cc21
InChIInChI=1S/C53H37NS/c1-53(2)48-17-9-8-15-45(48)46-29-26-41(33-49(46)53)54(39-24-21-35(22-25-39)34-11-4-3-5-12-34)40-27-30-50-47(32-40)52-44(16-10-18-51(52)55-50)38-23-28-43-37(31-38)20-19-36-13-6-7-14-42(36)43/h3-33H,1-2H3
InChIKeyMHIOSYNPOGYLQT-UHFFFAOYSA-N
MW719.95 g/mol
LogP15.47
Rot. Bonds5

About N-(9,9-dimethylfluoren-2-yl)-9-phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine

N-(9,9-dimethylfluoren-2-yl)-9-phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine (PubChem CID 172508899) has the molecular formula C53H37NS and a molecular weight of 719.95 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-9-phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-2-yl)-9-phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
PubChem CID172508899
Molecular FormulaC53H37NS
Molecular Weight719.95 g/mol
Exact Mass719.26
IUPAC NameN-(9,9-dimethylfluoren-2-yl)-9-phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4sc5cccc(-c6ccc7c(ccc8ccccc87)c6)c5c4c3)cc21
InChIInChI=1S/C53H37NS/c1-53(2)48-17-9-8-15-45(48)46-29-26-41(33-49(46)53)54(39-24-21-35(22-25-39)34-11-4-3-5-12-34)40-27-30-50-47(32-40)52-44(16-10-18-51(52)55-50)38-23-28-43-37(31-38)20-19-36-13-6-7-14-42(36)43/h3-33H,1-2H3
InChIKeyMHIOSYNPOGYLQT-UHFFFAOYSA-N
XLogP15.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.95
LogP ≤ 515.47
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-(9,9-dimethylfluoren-2-yl)-N-(3-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-2-amine
CID 170042861
N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170043365
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-(9,9-dimethylfluoren-2-yl)-N-(4-naphtho[2,1-b][1]benzothiol-1-ylphenyl)dibenzothiophen-3-amine
CID 168807446
9,9-dimethyl-N-naphthalen-1-yl-N-(4-naphtho[2,1-b][1]benzothiol-1-ylphenyl)fluoren-2-amine
CID 168807300
N-[3-(9,9-dimethylfluoren-2-yl)-4-phenylphenyl]-N-(4-naphthalen-1-ylphenyl)-9-(4-phenylphenyl)dibenzothiophen-3-amine
CID 176630470
2-N-(9,9-dimethylfluoren-2-yl)-7-N-[7-(N-(9,9-dimethylfluoren-2-yl)anilino)phenanthren-2-yl]-2-N,7-N-diphenylphenanthrene-2,7-diamine;2-N,7-N-dinaphthalen-1-yl-2-N-[7-(N-naphthalen-1-ylanilino)phenanthren-2-yl]-7-N-phenylphenanthrene-2,7-diamine;2-N-naphthalen-1-yl-7-N-[7-(N-naphthalen-1-ylanilino)phenanthren-2-yl]-2-N-phenyl-7-N-(4-phenylphenyl)phenanthrene-2,7-diamine
CID 158290526
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 121323471
N-(4-dibenzothiophen-2-ylphenyl)-9,9-dimethyl-N-phenylfluoren-2-amine;N-(4-dibenzothiophen-2-ylphenyl)-N,3-diphenylaniline;N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylphenyl)naphthalen-2-amine
CID 157140091
9,9-dimethyl-N-[4-(6-pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)phenyl]-N-(3-phenylphenyl)fluoren-2-amine
CID 177100656
N-(9,9-dimethylfluoren-2-yl)-7-phenanthren-9-yl-N-(4-phenylphenyl)triphenylen-2-amine
CID 134464892

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-2-yl)-9-phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine?
The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-9-phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine (CID 172508899) is N-(9,9-dimethylfluoren-2-yl)-9-phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-9-phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-9-phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4sc5cccc(-c6ccc7c(ccc8ccccc87)c6)c5c4c3)cc21.
What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-9-phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine?
The InChIKey is MHIOSYNPOGYLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H37NS/c1-53(2)48-17-9-8-15-45(48)46-29-26-41(33-49(46)53)54(39-24-21-35(22-25-39)34-11-4-3-5-12-34)40-27-30-50-47(32-40)52-44(16-10-18-51(52)55-50)38-23-28-43-37(31-38)20-19-36-13-6-7-14-42(36)43/h3-33H,1-2H3.
What are the key properties of N-(9,9-dimethylfluoren-2-yl)-9-phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine?
N-(9,9-dimethylfluoren-2-yl)-9-phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine has a molecular weight of 719.95 g/mol, XLogP of 15.47, 5 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)-9-phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine is sourced from PubChem (CID 172508899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).