9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-4-amine

C53H37NS — CID 170043087

IUPAC9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-4-amine
SMILESCC1(C)c2ccccc2-c2c(N(c3ccc(-c4ccc5ccc6sc7ccccc7c6c5c4)cc3)c3cccc(-c4cccc5ccccc45)c3)cccc21
InChIInChI=1S/C53H37NS/c1-53(2)46-20-7-5-17-43(46)52-47(53)21-11-22-48(52)54(40-15-9-14-38(32-40)42-19-10-13-35-12-3-4-16-41(35)42)39-29-26-34(27-30-39)37-25-24-36-28-31-50-51(45(36)33-37)44-18-6-8-23-49(44)55-50/h3-33H,1-2H3
InChIKeyHSKGHMNFFBJGNO-UHFFFAOYSA-N
MW719.95 g/mol
LogP15.47
Rot. Bonds5

About 9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-4-amine

9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-4-amine (PubChem CID 170043087) has the molecular formula C53H37NS and a molecular weight of 719.95 g/mol. Its IUPAC name is 9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-4-amine.

Molecular Properties

Compound Name9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-4-amine
PubChem CID170043087
Molecular FormulaC53H37NS
Molecular Weight719.95 g/mol
Exact Mass719.26
IUPAC Name9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-4-amine
SMILESCC1(C)c2ccccc2-c2c(N(c3ccc(-c4ccc5ccc6sc7ccccc7c6c5c4)cc3)c3cccc(-c4cccc5ccccc45)c3)cccc21
InChIInChI=1S/C53H37NS/c1-53(2)46-20-7-5-17-43(46)52-47(53)21-11-22-48(52)54(40-15-9-14-38(32-40)42-19-10-13-35-12-3-4-16-41(35)42)39-29-26-34(27-30-39)37-25-24-36-28-31-50-51(45(36)33-37)44-18-6-8-23-49(44)55-50/h3-33H,1-2H3
InChIKeyHSKGHMNFFBJGNO-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

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Related Compounds

9,9-dimethyl-N-(3-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-4-amine
CID 170043131
N-(9,9-dimethylfluoren-4-yl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-2-amine
CID 170043081
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-(2-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-2-amine
CID 170043085
N-(9,9-dimethylfluoren-4-yl)-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine
CID 170043602
N-(9,9-dimethylfluoren-4-yl)-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine
CID 170044165
9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)-N-[3-(4-phenylphenyl)phenyl]fluoren-4-amine
CID 169019716
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-4-yl)-N-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)dibenzothiophen-3-amine
CID 170044876
N-(4-benzo[c]phenanthren-2-ylphenyl)-N-(3-naphthalen-1-ylphenyl)dibenzothiophen-1-amine
CID 167182895
N-(3,5-diphenylphenyl)-9,9-dimethyl-N-(4-naphtho[2,1-b][1]benzothiol-1-ylphenyl)fluoren-4-amine
CID 168807524
N,N-bis(4-phenylphenyl)-3-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)aniline;N-(9,9-dimethylfluoren-3-yl)-N-(2-phenylphenyl)-9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-amine;4-phenyl-N-(4-phenylphenyl)-N-[4-(9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-19-yl)phenyl]aniline
CID 162033324

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-4-amine?
The IUPAC name of 9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-4-amine (CID 170043087) is 9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-4-amine.
What is the SMILES notation for 9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-4-amine?
The canonical SMILES for 9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-4-amine is CC1(C)c2ccccc2-c2c(N(c3ccc(-c4ccc5ccc6sc7ccccc7c6c5c4)cc3)c3cccc(-c4cccc5ccccc45)c3)cccc21.
What is the InChIKey of 9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-4-amine?
The InChIKey is HSKGHMNFFBJGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H37NS/c1-53(2)46-20-7-5-17-43(46)52-47(53)21-11-22-48(52)54(40-15-9-14-38(32-40)42-19-10-13-35-12-3-4-16-41(35)42)39-29-26-34(27-30-39)37-25-24-36-28-31-50-51(45(36)33-37)44-18-6-8-23-49(44)55-50/h3-33H,1-2H3.
What are the key properties of 9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-4-amine?
9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-4-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 9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-4-amine is sourced from PubChem (CID 170043087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).