9,9-dimethyl-N-naphthalen-1-yl-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]fluoren-2-amine

C50H34N2S — CID 129123964

IUPAC9,9-dimethyl-N-naphthalen-1-yl-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]fluoren-2-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4nc5ccccc5c5c4ccc4c6ccccc6sc45)cc3)c3cccc4ccccc34)cc21
InChIInChI=1S/C50H34N2S/c1-50(2)42-18-8-5-15-36(42)37-27-26-34(30-43(37)50)52(45-20-11-13-31-12-3-4-14-35(31)45)33-24-22-32(23-25-33)48-41-29-28-39-38-16-7-10-21-46(38)53-49(39)47(41)40-17-6-9-19-44(40)51-48/h3-30H,1-2H3
InChIKeyRTZKXRQYVQBYEL-UHFFFAOYSA-N
MW694.90 g/mol
LogP14.35
Rot. Bonds4

About 9,9-dimethyl-N-naphthalen-1-yl-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]fluoren-2-amine

9,9-dimethyl-N-naphthalen-1-yl-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]fluoren-2-amine (PubChem CID 129123964) has the molecular formula C50H34N2S and a molecular weight of 694.90 g/mol. Its IUPAC name is 9,9-dimethyl-N-naphthalen-1-yl-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]fluoren-2-amine.

Molecular Properties

Compound Name9,9-dimethyl-N-naphthalen-1-yl-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]fluoren-2-amine
PubChem CID129123964
Molecular FormulaC50H34N2S
Molecular Weight694.90 g/mol
Exact Mass694.24
IUPAC Name9,9-dimethyl-N-naphthalen-1-yl-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]fluoren-2-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4nc5ccccc5c5c4ccc4c6ccccc6sc45)cc3)c3cccc4ccccc34)cc21
InChIInChI=1S/C50H34N2S/c1-50(2)42-18-8-5-15-36(42)37-27-26-34(30-43(37)50)52(45-20-11-13-31-12-3-4-14-35(31)45)33-24-22-32(23-25-33)48-41-29-28-39-38-16-7-10-21-46(38)53-49(39)47(41)40-17-6-9-19-44(40)51-48/h3-30H,1-2H3
InChIKeyRTZKXRQYVQBYEL-UHFFFAOYSA-N
XLogP14.35
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.90
LogP ≤ 514.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9,9-dimethyl-N-naphthalen-1-yl-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]fluoren-2-amine with MolForge

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Related Compounds

N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]fluoren-2-amine
CID 129124364
N-(9,9-dimethylfluoren-2-yl)-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]dibenzofuran-3-amine
CID 129124250
N-dibenzothiophen-3-yl-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]dibenzothiophen-3-amine;N-(9,9-dimethylfluoren-2-yl)-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]dibenzothiophen-3-amine;N-(9,9-diphenylfluoren-2-yl)-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]dibenzothiophen-3-amine
CID 160885065
N-(9,9-dimethylfluoren-2-yl)-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]pyrido[1,2-b]indazol-7-amine
CID 129124009
N-(9,9-dimethylfluoren-2-yl)-9-phenyl-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]carbazol-2-amine
CID 129123874
N-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N,7-diphenylfluoren-2-amine;N-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N-naphthalen-1-yl-7-phenylfluoren-2-amine;N-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-7-phenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 160975238
N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)-28-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-5-amine
CID 130465215
N-(3-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N-phenylfluoren-2-amine
CID 121323910
2-N-[4-(4-dibenzothiophen-4-ylnaphthalen-1-yl)phenyl]-9,9-dimethyl-7-N,7-N-diphenyl-2-N-triphenylen-2-ylfluorene-2,7-diamine;2-N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-9,9-dimethyl-7-N,7-N-diphenyl-2-N-triphenylen-2-ylfluorene-2,7-diamine;7-N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-9,9-dimethyl-2-N-naphthalen-1-yl-2-N-phenyl-7-N-triphenylen-2-ylfluorene-2,7-diamine
CID 158885148
N-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]phenyl]-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine;N-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]phenyl]-N-naphthalen-1-yl-9,9-diphenylfluoren-2-amine;N-[4-[3,5-di(dibenzothiophen-4-yl)phenyl]phenyl]-N-naphthalen-1-yl-9,9'-spirobi[fluorene]-2-amine
CID 157435553
N-(2-dibenzothiophen-4-yl-5-phenylphenyl)-9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 176987143
N-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)-N-[4-[4-(N-phenylanilino)naphthalen-1-yl]phenyl]triphenylen-2-amine;7-dibenzothiophen-4-yl-9,9-dimethyl-N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]naphthalen-1-yl]-N-(4-triphenylen-2-ylphenyl)fluoren-2-amine
CID 159505056

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-N-naphthalen-1-yl-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]fluoren-2-amine?
The IUPAC name of 9,9-dimethyl-N-naphthalen-1-yl-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]fluoren-2-amine (CID 129123964) is 9,9-dimethyl-N-naphthalen-1-yl-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]fluoren-2-amine.
What is the SMILES notation for 9,9-dimethyl-N-naphthalen-1-yl-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]fluoren-2-amine?
The canonical SMILES for 9,9-dimethyl-N-naphthalen-1-yl-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]fluoren-2-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4nc5ccccc5c5c4ccc4c6ccccc6sc45)cc3)c3cccc4ccccc34)cc21.
What is the InChIKey of 9,9-dimethyl-N-naphthalen-1-yl-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]fluoren-2-amine?
The InChIKey is RTZKXRQYVQBYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N2S/c1-50(2)42-18-8-5-15-36(42)37-27-26-34(30-43(37)50)52(45-20-11-13-31-12-3-4-14-35(31)45)33-24-22-32(23-25-33)48-41-29-28-39-38-16-7-10-21-46(38)53-49(39)47(41)40-17-6-9-19-44(40)51-48/h3-30H,1-2H3.
What are the key properties of 9,9-dimethyl-N-naphthalen-1-yl-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]fluoren-2-amine?
9,9-dimethyl-N-naphthalen-1-yl-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]fluoren-2-amine has a molecular weight of 694.90 g/mol, XLogP of 14.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-N-naphthalen-1-yl-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]fluoren-2-amine is sourced from PubChem (CID 129123964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).