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

C46H35NS — CID 170043531

IUPACN,N-bis(9,9-dimethylfluoren-2-yl)naphtho[2,1-b][1]benzothiol-3-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4c(ccc5sc6ccccc6c54)c3)cc21
InChIInChI=1S/C46H35NS/c1-45(2)38-14-8-5-11-33(38)35-22-19-30(26-40(35)45)47(31-20-23-36-34-12-6-9-15-39(34)46(3,4)41(36)27-31)29-18-21-32-28(25-29)17-24-43-44(32)37-13-7-10-16-42(37)48-43/h5-27H,1-4H3
InChIKeyWRBLDZKYERGFRJ-UHFFFAOYSA-N
MW633.86 g/mol
LogP13.29
Rot. Bonds3

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

N,N-bis(9,9-dimethylfluoren-2-yl)naphtho[2,1-b][1]benzothiol-3-amine (PubChem CID 170043531) has the molecular formula C46H35NS and a molecular weight of 633.86 g/mol. Its IUPAC name is N,N-bis(9,9-dimethylfluoren-2-yl)naphtho[2,1-b][1]benzothiol-3-amine.

Molecular Properties

Compound NameN,N-bis(9,9-dimethylfluoren-2-yl)naphtho[2,1-b][1]benzothiol-3-amine
PubChem CID170043531
Molecular FormulaC46H35NS
Molecular Weight633.86 g/mol
Exact Mass633.25
IUPAC NameN,N-bis(9,9-dimethylfluoren-2-yl)naphtho[2,1-b][1]benzothiol-3-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4c(ccc5sc6ccccc6c54)c3)cc21
InChIInChI=1S/C46H35NS/c1-45(2)38-14-8-5-11-33(38)35-22-19-30(26-40(35)45)47(31-20-23-36-34-12-6-9-15-39(34)46(3,4)41(36)27-31)29-18-21-32-28(25-29)17-24-43-44(32)37-13-7-10-16-42(37)48-43/h5-27H,1-4H3
InChIKeyWRBLDZKYERGFRJ-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

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Related Compounds

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
N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-2-ylnaphtho[2,1-b][1]benzothiol-10-amine
CID 164799880
N,N-bis(9,9-dimethylfluoren-3-yl)naphtho[2,1-b][1]benzothiol-2-amine
CID 170043016
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-(3-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-2-amine
CID 170042861
N,N-bis(9,9-dimethylfluoren-2-yl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-amine
CID 146647948
N-(9,9-dimethylfluoren-4-yl)-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine
CID 170043602
N-(9,9-dimethylfluoren-2-yl)-N-(4-naphtho[2,1-b][1]benzothiol-1-ylphenyl)dibenzothiophen-3-amine
CID 168807446
N-(9,9-dimethylfluoren-3-yl)-N-(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)dibenzothiophen-3-amine
CID 177100291
N-(9,9-dimethylfluoren-2-yl)-N-phenylnaphtho[2,1-b][1]benzothiol-1-amine
CID 146295016
N,N-bis(9,9-dimethylfluoren-2-yl)chrysen-2-amine
CID 170139827

Frequently Asked Questions

What is the IUPAC name of N,N-bis(9,9-dimethylfluoren-2-yl)naphtho[2,1-b][1]benzothiol-3-amine?
The IUPAC name of N,N-bis(9,9-dimethylfluoren-2-yl)naphtho[2,1-b][1]benzothiol-3-amine (CID 170043531) is N,N-bis(9,9-dimethylfluoren-2-yl)naphtho[2,1-b][1]benzothiol-3-amine.
What is the SMILES notation for N,N-bis(9,9-dimethylfluoren-2-yl)naphtho[2,1-b][1]benzothiol-3-amine?
The canonical SMILES for N,N-bis(9,9-dimethylfluoren-2-yl)naphtho[2,1-b][1]benzothiol-3-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4c(ccc5sc6ccccc6c54)c3)cc21.
What is the InChIKey of N,N-bis(9,9-dimethylfluoren-2-yl)naphtho[2,1-b][1]benzothiol-3-amine?
The InChIKey is WRBLDZKYERGFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35NS/c1-45(2)38-14-8-5-11-33(38)35-22-19-30(26-40(35)45)47(31-20-23-36-34-12-6-9-15-39(34)46(3,4)41(36)27-31)29-18-21-32-28(25-29)17-24-43-44(32)37-13-7-10-16-42(37)48-43/h5-27H,1-4H3.
What are the key properties of N,N-bis(9,9-dimethylfluoren-2-yl)naphtho[2,1-b][1]benzothiol-3-amine?
N,N-bis(9,9-dimethylfluoren-2-yl)naphtho[2,1-b][1]benzothiol-3-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-2-yl)naphtho[2,1-b][1]benzothiol-3-amine is sourced from PubChem (CID 170043531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).