N-(9,9-dimethylfluoren-4-yl)-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine

C37H27NS — CID 170043602

IUPACN-(9,9-dimethylfluoren-4-yl)-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine
SMILESCC1(C)c2ccccc2-c2c(N(c3ccccc3)c3ccc4c(ccc5sc6ccccc6c54)c3)cccc21
InChIInChI=1S/C37H27NS/c1-37(2)30-15-8-6-13-28(30)36-31(37)16-10-17-32(36)38(25-11-4-3-5-12-25)26-20-21-27-24(23-26)19-22-34-35(27)29-14-7-9-18-33(29)39-34/h3-23H,1-2H3
InChIKeyLMGPBVCSJZDDDO-UHFFFAOYSA-N
MW517.70 g/mol
LogP10.98
Rot. Bonds3

About N-(9,9-dimethylfluoren-4-yl)-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine

N-(9,9-dimethylfluoren-4-yl)-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine (PubChem CID 170043602) has the molecular formula C37H27NS and a molecular weight of 517.70 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-4-yl)-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine.

Molecular Properties

Compound NameN-(9,9-dimethylfluoren-4-yl)-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine
PubChem CID170043602
Molecular FormulaC37H27NS
Molecular Weight517.70 g/mol
Exact Mass517.19
IUPAC NameN-(9,9-dimethylfluoren-4-yl)-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine
SMILESCC1(C)c2ccccc2-c2c(N(c3ccccc3)c3ccc4c(ccc5sc6ccccc6c54)c3)cccc21
InChIInChI=1S/C37H27NS/c1-37(2)30-15-8-6-13-28(30)36-31(37)16-10-17-32(36)38(25-11-4-3-5-12-25)26-20-21-27-24(23-26)19-22-34-35(27)29-14-7-9-18-33(29)39-34/h3-23H,1-2H3
InChIKeyLMGPBVCSJZDDDO-UHFFFAOYSA-N
XLogP10.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.70
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(9,9-dimethylfluoren-4-yl)-N-phenylnaphtho[2,1-b][1]benzothiol-9-amine
CID 170044165
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-(2-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-2-amine
CID 170043085
N-(9,9-dimethylfluoren-4-yl)-N-(4-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-9-amine
CID 170044310
9,9-dimethyl-N-(3-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-4-amine
CID 170043131
9,9-dimethyl-N-(3-naphthalen-1-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-4-amine
CID 170043087
N-(9,9-dimethylfluoren-4-yl)-N-(4-naphtho[2,1-b][1]benzothiol-4-ylphenyl)dibenzothiophen-3-amine
CID 170044876
N-chrysen-2-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine
CID 170139933
N,N-bis(9,9-dimethylfluoren-2-yl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170043531
N-(9,9-dimethylfluoren-2-yl)-N-phenylnaphtho[2,1-b][1]benzothiol-1-amine
CID 146295016
N-benzo[c]phenanthren-6-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-3-amine
CID 167184479
N-benzo[g]phenanthren-4-yl-N-(9,9-dimethylfluoren-4-yl)dibenzothiophen-2-amine
CID 167184480

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-4-yl)-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine?
The IUPAC name of N-(9,9-dimethylfluoren-4-yl)-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine (CID 170043602) is N-(9,9-dimethylfluoren-4-yl)-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine.
What is the SMILES notation for N-(9,9-dimethylfluoren-4-yl)-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine?
The canonical SMILES for N-(9,9-dimethylfluoren-4-yl)-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine is CC1(C)c2ccccc2-c2c(N(c3ccccc3)c3ccc4c(ccc5sc6ccccc6c54)c3)cccc21.
What is the InChIKey of N-(9,9-dimethylfluoren-4-yl)-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine?
The InChIKey is LMGPBVCSJZDDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27NS/c1-37(2)30-15-8-6-13-28(30)36-31(37)16-10-17-32(36)38(25-11-4-3-5-12-25)26-20-21-27-24(23-26)19-22-34-35(27)29-14-7-9-18-33(29)39-34/h3-23H,1-2H3.
What are the key properties of N-(9,9-dimethylfluoren-4-yl)-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine?
N-(9,9-dimethylfluoren-4-yl)-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine has a molecular weight of 517.70 g/mol, XLogP of 10.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethylfluoren-4-yl)-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine is sourced from PubChem (CID 170043602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).