N,N-bis(9,9-dimethylfluoren-4-yl)naphtho[2,1-b][1]benzothiol-5-amine

C46H35NS — CID 170044977

IUPACN,N-bis(9,9-dimethylfluoren-4-yl)naphtho[2,1-b][1]benzothiol-5-amine
SMILESCC1(C)c2ccccc2-c2c(N(c3cccc4c3-c3ccccc3C4(C)C)c3cc4sc5ccccc5c4c4ccccc34)cccc21
InChIInChI=1S/C46H35NS/c1-45(2)33-20-10-7-17-30(33)43-35(45)22-13-24-37(43)47(38-25-14-23-36-44(38)31-18-8-11-21-34(31)46(36,3)4)39-27-41-42(29-16-6-5-15-28(29)39)32-19-9-12-26-40(32)48-41/h5-27H,1-4H3
InChIKeyDQEZRDVXYXDYPQ-UHFFFAOYSA-N
MW633.86 g/mol
LogP13.29
Rot. Bonds3

About N,N-bis(9,9-dimethylfluoren-4-yl)naphtho[2,1-b][1]benzothiol-5-amine

N,N-bis(9,9-dimethylfluoren-4-yl)naphtho[2,1-b][1]benzothiol-5-amine (PubChem CID 170044977) has the molecular formula C46H35NS and a molecular weight of 633.86 g/mol. Its IUPAC name is N,N-bis(9,9-dimethylfluoren-4-yl)naphtho[2,1-b][1]benzothiol-5-amine.

Molecular Properties

Compound NameN,N-bis(9,9-dimethylfluoren-4-yl)naphtho[2,1-b][1]benzothiol-5-amine
PubChem CID170044977
Molecular FormulaC46H35NS
Molecular Weight633.86 g/mol
Exact Mass633.25
IUPAC NameN,N-bis(9,9-dimethylfluoren-4-yl)naphtho[2,1-b][1]benzothiol-5-amine
SMILESCC1(C)c2ccccc2-c2c(N(c3cccc4c3-c3ccccc3C4(C)C)c3cc4sc5ccccc5c4c4ccccc34)cccc21
InChIInChI=1S/C46H35NS/c1-45(2)33-20-10-7-17-30(33)43-35(45)22-13-24-37(43)47(38-25-14-23-36-44(38)31-18-8-11-21-34(31)46(36,3)4)39-27-41-42(29-16-6-5-15-28(29)39)32-19-9-12-26-40(32)48-41/h5-27H,1-4H3
InChIKeyDQEZRDVXYXDYPQ-UHFFFAOYSA-N
XLogP13.29
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.86
LogP ≤ 513.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N,N-bis(9,9-dimethylfluoren-4-yl)naphtho[2,1-b][1]benzothiol-5-amine with MolForge

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Related Compounds

9,9-dimethyl-N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-N-(4-phenylphenyl)fluoren-4-amine
CID 170044787
N-(9,9-dimethylfluoren-4-yl)-N-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)dibenzothiophen-3-amine
CID 170044876
N-(9,9-dimethylfluoren-4-yl)-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine
CID 170043602
N-(9,9-dimethylfluoren-4-yl)-N-(2-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-2-amine
CID 170043085
N-benzo[g]phenanthren-4-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-2-amine
CID 167184480
N-(2-dibenzothiophen-1-ylphenyl)-N-(3,5-diphenylphenyl)-9,9-dimethylfluoren-4-amine
CID 176583192
N-(9,9-dimethylfluoren-4-yl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-2-amine
CID 170043081
N-(2-dibenzothiophen-1-ylphenyl)-2-(9,9-dimethylfluoren-4-yl)-N-[2-(9,9-dimethylfluoren-1-yl)phenyl]aniline
CID 170143121
N,N-bis(4-dibenzothiophen-4-ylphenyl)-6,6,12,12-tetramethylindeno[1,2-b]fluoren-4-amine
CID 155095555
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-[4-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-9,9-dimethylfluoren-4-amine
CID 168840172
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

Frequently Asked Questions

What is the IUPAC name of N,N-bis(9,9-dimethylfluoren-4-yl)naphtho[2,1-b][1]benzothiol-5-amine?
The IUPAC name of N,N-bis(9,9-dimethylfluoren-4-yl)naphtho[2,1-b][1]benzothiol-5-amine (CID 170044977) is N,N-bis(9,9-dimethylfluoren-4-yl)naphtho[2,1-b][1]benzothiol-5-amine.
What is the SMILES notation for N,N-bis(9,9-dimethylfluoren-4-yl)naphtho[2,1-b][1]benzothiol-5-amine?
The canonical SMILES for N,N-bis(9,9-dimethylfluoren-4-yl)naphtho[2,1-b][1]benzothiol-5-amine is CC1(C)c2ccccc2-c2c(N(c3cccc4c3-c3ccccc3C4(C)C)c3cc4sc5ccccc5c4c4ccccc34)cccc21.
What is the InChIKey of N,N-bis(9,9-dimethylfluoren-4-yl)naphtho[2,1-b][1]benzothiol-5-amine?
The InChIKey is DQEZRDVXYXDYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35NS/c1-45(2)33-20-10-7-17-30(33)43-35(45)22-13-24-37(43)47(38-25-14-23-36-44(38)31-18-8-11-21-34(31)46(36,3)4)39-27-41-42(29-16-6-5-15-28(29)39)32-19-9-12-26-40(32)48-41/h5-27H,1-4H3.
What are the key properties of N,N-bis(9,9-dimethylfluoren-4-yl)naphtho[2,1-b][1]benzothiol-5-amine?
N,N-bis(9,9-dimethylfluoren-4-yl)naphtho[2,1-b][1]benzothiol-5-amine has a molecular weight of 633.86 g/mol, XLogP of 13.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(9,9-dimethylfluoren-4-yl)naphtho[2,1-b][1]benzothiol-5-amine is sourced from PubChem (CID 170044977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).