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

C46H35NS — CID 170043016

IUPACN,N-bis(9,9-dimethylfluoren-3-yl)naphtho[2,1-b][1]benzothiol-2-amine
SMILESCC1(C)c2ccccc2-c2cc(N(c3ccc4c(c3)-c3ccccc3C4(C)C)c3ccc4ccc5sc6ccccc6c5c4c3)ccc21
InChIInChI=1S/C46H35NS/c1-45(2)38-14-8-5-11-32(38)36-26-30(20-22-40(36)45)47(31-21-23-41-37(27-31)33-12-6-9-15-39(33)46(41,3)4)29-19-17-28-18-24-43-44(35(28)25-29)34-13-7-10-16-42(34)48-43/h5-27H,1-4H3
InChIKeySVOSOWWBTIXEBM-UHFFFAOYSA-N
MW633.86 g/mol
LogP13.29
Rot. Bonds3

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

N,N-bis(9,9-dimethylfluoren-3-yl)naphtho[2,1-b][1]benzothiol-2-amine (PubChem CID 170043016) has the molecular formula C46H35NS and a molecular weight of 633.86 g/mol. Its IUPAC name is N,N-bis(9,9-dimethylfluoren-3-yl)naphtho[2,1-b][1]benzothiol-2-amine.

Molecular Properties

Compound NameN,N-bis(9,9-dimethylfluoren-3-yl)naphtho[2,1-b][1]benzothiol-2-amine
PubChem CID170043016
Molecular FormulaC46H35NS
Molecular Weight633.86 g/mol
Exact Mass633.25
IUPAC NameN,N-bis(9,9-dimethylfluoren-3-yl)naphtho[2,1-b][1]benzothiol-2-amine
SMILESCC1(C)c2ccccc2-c2cc(N(c3ccc4c(c3)-c3ccccc3C4(C)C)c3ccc4ccc5sc6ccccc6c5c4c3)ccc21
InChIInChI=1S/C46H35NS/c1-45(2)38-14-8-5-11-32(38)36-26-30(20-22-40(36)45)47(31-21-23-41-37(27-31)33-12-6-9-15-39(33)46(41,3)4)29-19-17-28-18-24-43-44(35(28)25-29)34-13-7-10-16-42(34)48-43/h5-27H,1-4H3
InChIKeySVOSOWWBTIXEBM-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

9,9-dimethyl-N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-3-amine
CID 170042855
N,N-bis(9,9-dimethylfluoren-2-yl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170043531
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-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-3-yl)naphtho[2,1-b][1]benzothiol-8-amine
CID 170044096
N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-3-yl)naphtho[2,1-b][1]benzothiol-4-amine
CID 170044692
N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-2-ylnaphtho[2,1-b][1]benzothiol-10-amine
CID 164799880
N-(9,9-dimethylfluoren-2-yl)-N-(3-naphthalen-2-ylphenyl)naphtho[2,1-b][1]benzothiol-2-amine
CID 170042861
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
N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170043418
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-(2-naphthalen-1-ylphenyl)naphtho[2,1-b][1]benzothiol-2-amine
CID 170043085
N-(9,9-dimethylfluoren-3-yl)-N-(4-naphtho[2,1-b][1]benzothiol-9-ylcyclohexa-1,3-dien-1-yl)dibenzothiophen-3-amine
CID 170044099

Frequently Asked Questions

What is the IUPAC name of N,N-bis(9,9-dimethylfluoren-3-yl)naphtho[2,1-b][1]benzothiol-2-amine?
The IUPAC name of N,N-bis(9,9-dimethylfluoren-3-yl)naphtho[2,1-b][1]benzothiol-2-amine (CID 170043016) is N,N-bis(9,9-dimethylfluoren-3-yl)naphtho[2,1-b][1]benzothiol-2-amine.
What is the SMILES notation for N,N-bis(9,9-dimethylfluoren-3-yl)naphtho[2,1-b][1]benzothiol-2-amine?
The canonical SMILES for N,N-bis(9,9-dimethylfluoren-3-yl)naphtho[2,1-b][1]benzothiol-2-amine is CC1(C)c2ccccc2-c2cc(N(c3ccc4c(c3)-c3ccccc3C4(C)C)c3ccc4ccc5sc6ccccc6c5c4c3)ccc21.
What is the InChIKey of N,N-bis(9,9-dimethylfluoren-3-yl)naphtho[2,1-b][1]benzothiol-2-amine?
The InChIKey is SVOSOWWBTIXEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35NS/c1-45(2)38-14-8-5-11-32(38)36-26-30(20-22-40(36)45)47(31-21-23-41-37(27-31)33-12-6-9-15-39(33)46(41,3)4)29-19-17-28-18-24-43-44(35(28)25-29)34-13-7-10-16-42(34)48-43/h5-27H,1-4H3.
What are the key properties of N,N-bis(9,9-dimethylfluoren-3-yl)naphtho[2,1-b][1]benzothiol-2-amine?
N,N-bis(9,9-dimethylfluoren-3-yl)naphtho[2,1-b][1]benzothiol-2-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-3-yl)naphtho[2,1-b][1]benzothiol-2-amine is sourced from PubChem (CID 170043016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).