12,12-dimethyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)fluoreno[2,1-b][1]benzothiol-2-amine

C45H33NS — CID 161406225

IUPAC12,12-dimethyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)fluoreno[2,1-b][1]benzothiol-2-amine
SMILESCC1(C)c2ccccc2-c2ccc3sc4ccc(N(c5ccc(-c6ccccc6)cc5)c5cccc(-c6ccccc6)c5)cc4c3c21
InChIInChI=1S/C45H33NS/c1-45(2)40-19-10-9-18-37(40)38-25-27-42-43(44(38)45)39-29-36(24-26-41(39)47-42)46(34-22-20-32(21-23-34)30-12-5-3-6-13-30)35-17-11-16-33(28-35)31-14-7-4-8-15-31/h3-29H,1-2H3
InChIKeyRVUNZBDHPDHNFT-UHFFFAOYSA-N
MW619.83 g/mol
LogP13.16
Rot. Bonds5

About 12,12-dimethyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)fluoreno[2,1-b][1]benzothiol-2-amine

12,12-dimethyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)fluoreno[2,1-b][1]benzothiol-2-amine (PubChem CID 161406225) has the molecular formula C45H33NS and a molecular weight of 619.83 g/mol. Its IUPAC name is 12,12-dimethyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)fluoreno[2,1-b][1]benzothiol-2-amine.

Molecular Properties

Compound Name12,12-dimethyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)fluoreno[2,1-b][1]benzothiol-2-amine
PubChem CID161406225
Molecular FormulaC45H33NS
Molecular Weight619.83 g/mol
Exact Mass619.23
IUPAC Name12,12-dimethyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)fluoreno[2,1-b][1]benzothiol-2-amine
SMILESCC1(C)c2ccccc2-c2ccc3sc4ccc(N(c5ccc(-c6ccccc6)cc5)c5cccc(-c6ccccc6)c5)cc4c3c21
InChIInChI=1S/C45H33NS/c1-45(2)40-19-10-9-18-37(40)38-25-27-42-43(44(38)45)39-29-36(24-26-41(39)47-42)46(34-22-20-32(21-23-34)30-12-5-3-6-13-30)35-17-11-16-33(28-35)31-14-7-4-8-15-31/h3-29H,1-2H3
InChIKeyRVUNZBDHPDHNFT-UHFFFAOYSA-N
XLogP13.16
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.83
LogP ≤ 513.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

8-N-(9,9-dimethylfluoren-2-yl)-2-N-phenyl-2-N-(3-phenylphenyl)-8-N-[3-(N-(3-phenylphenyl)anilino)phenyl]dibenzothiophene-2,8-diamine
CID 131979856
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 121323471
N-[4-[3-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 169230595
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-3-phenylaniline
CID 168839480
7-N-[8-(N-(9,9-dimethylfluoren-3-yl)-4-phenylanilino)dibenzothiophen-3-yl]-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine;2-N,2-N-diphenyl-7-N-(4-phenylphenyl)-7-N-[8-(N-(4-phenylphenyl)anilino)dibenzothiophen-3-yl]dibenzothiophene-2,7-diamine
CID 157158501
N-(4-dibenzothiophen-2-ylphenyl)-9,9-dimethyl-N-phenylfluoren-2-amine;N-(4-dibenzothiophen-2-ylphenyl)-N,3-diphenylaniline;N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylphenyl)naphthalen-2-amine
CID 157140091
1-N,5-di(dibenzothiophen-2-yl)-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenylbenzene-1,3-diamine;1-N,3-N,5-tri(dibenzothiophen-2-yl)-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)benzene-1,3-diamine;1-N,3-N,5-tri(dibenzothiophen-2-yl)-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine
CID 161015507
N-(9,9-dimethylfluoren-2-yl)-9-phenanthren-2-yl-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 172508899
N-(4-dibenzothiophen-1-ylphenyl)-4-[4-(9,9-dimethylfluoren-3-yl)phenyl]-N-phenylaniline
CID 168839664
9,9-dimethyl-N-[3-[8-(9-phenylfluoren-9-yl)dibenzothiophen-2-yl]phenyl]-N-(3-phenylphenyl)fluoren-2-amine
CID 163676847
N-(4-dibenzothiophen-1-ylphenyl)-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]-9,9-dimethylfluoren-2-amine
CID 170217420
N-(9,9-dimethylfluoren-2-yl)-14,14-dimethyl-N-(3-phenylphenyl)-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-amine
CID 157396609

Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)fluoreno[2,1-b][1]benzothiol-2-amine?
The IUPAC name of 12,12-dimethyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)fluoreno[2,1-b][1]benzothiol-2-amine (CID 161406225) is 12,12-dimethyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)fluoreno[2,1-b][1]benzothiol-2-amine.
What is the SMILES notation for 12,12-dimethyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)fluoreno[2,1-b][1]benzothiol-2-amine?
The canonical SMILES for 12,12-dimethyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)fluoreno[2,1-b][1]benzothiol-2-amine is CC1(C)c2ccccc2-c2ccc3sc4ccc(N(c5ccc(-c6ccccc6)cc5)c5cccc(-c6ccccc6)c5)cc4c3c21.
What is the InChIKey of 12,12-dimethyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)fluoreno[2,1-b][1]benzothiol-2-amine?
The InChIKey is RVUNZBDHPDHNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33NS/c1-45(2)40-19-10-9-18-37(40)38-25-27-42-43(44(38)45)39-29-36(24-26-41(39)47-42)46(34-22-20-32(21-23-34)30-12-5-3-6-13-30)35-17-11-16-33(28-35)31-14-7-4-8-15-31/h3-29H,1-2H3.
What are the key properties of 12,12-dimethyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)fluoreno[2,1-b][1]benzothiol-2-amine?
12,12-dimethyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)fluoreno[2,1-b][1]benzothiol-2-amine has a molecular weight of 619.83 g/mol, XLogP of 13.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)fluoreno[2,1-b][1]benzothiol-2-amine is sourced from PubChem (CID 161406225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).