N-[4-[4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-6-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine

C58H41N3S2 — CID 167289450

IUPACN-[4-[4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-6-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(-c4nc(-c5c6c(cc7c5sc5ccccc57)-c5ccccc5C6(C)C)c5sc6ccccc6c5n4)cc3)cc21
InChIInChI=1S/C58H41N3S2/c1-57(2)45-22-12-8-18-38(45)40-31-30-37(32-47(40)57)61(35-16-6-5-7-17-35)36-28-26-34(27-29-36)56-59-52-42-21-11-15-25-49(42)63-55(52)53(60-56)50-51-43(39-19-9-13-23-46(39)58(51,3)4)33-44-41-20-10-14-24-48(41)62-54(44)50/h5-33H,1-4H3
InChIKeyXXXICHXGEXGITH-UHFFFAOYSA-N
MW844.12 g/mol
LogP16.63
Rot. Bonds5

About N-[4-[4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-6-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine

N-[4-[4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-6-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine (PubChem CID 167289450) has the molecular formula C58H41N3S2 and a molecular weight of 844.12 g/mol. Its IUPAC name is N-[4-[4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-6-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine.

Molecular Properties

Compound NameN-[4-[4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-6-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
PubChem CID167289450
Molecular FormulaC58H41N3S2
Molecular Weight844.12 g/mol
Exact Mass843.27
IUPAC NameN-[4-[4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-6-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(-c4nc(-c5c6c(cc7c5sc5ccccc57)-c5ccccc5C6(C)C)c5sc6ccccc6c5n4)cc3)cc21
InChIInChI=1S/C58H41N3S2/c1-57(2)45-22-12-8-18-38(45)40-31-30-37(32-47(40)57)61(35-16-6-5-7-17-35)36-28-26-34(27-29-36)56-59-52-42-21-11-15-25-49(42)63-55(52)53(60-56)50-51-43(39-19-9-13-23-46(39)58(51,3)4)33-44-41-20-10-14-24-48(41)62-54(44)50/h5-33H,1-4H3
InChIKeyXXXICHXGEXGITH-UHFFFAOYSA-N
XLogP16.63
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.12
LogP ≤ 516.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[4-[4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-6-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N-phenylfluoren-2-amine
CID 121323910
N-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 154961628
N-(9,9-dimethylfluoren-2-yl)-N-phenyl-4-(4-phenylphenyl)dibenzothiophen-2-amine
CID 140919448
N-[4-(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-8-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 146647899
5-dibenzothiophen-4-yl-3-N-(9,9-dimethylfluoren-2-yl)-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 138519580
9,9-dimethyl-N-naphthalen-2-yl-N-(4-naphtho[1,2-b][1]benzothiol-4-ylphenyl)fluoren-2-amine
CID 177079863
4-(9,9-dimethylfluoren-2-yl)-2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142519507
9,9-dimethyl-N-[3-(9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaen-11-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 167132714
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-9,9-dimethyl-N,7-diphenylfluoren-2-amine
CID 67964214
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethyl-N-[4-(3-thia-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)phenyl]fluoren-2-amine
CID 129124364
N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-11,11-dimethyl-6-phenylbenzo[a]fluoren-8-amine
CID 170372796
2-N,7-N-bis(4-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-2-N,7-N-diphenylfluorene-2,7-diamine;7-dibenzothiophen-4-yl-N-[4-[4-(N-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)anilino)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine;N-(4-dibenzothiophen-4-ylphenyl)-N-[4-[4-(N-(4-dibenzothiophen-4-ylphenyl)-4-methylanilino)phenyl]phenyl]-4-methylaniline;4-(4-dibenzothiophen-4-ylphenyl)-N-[4-[4-(N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 159051141

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-6-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine?
The IUPAC name of N-[4-[4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-6-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine (CID 167289450) is N-[4-[4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-6-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine.
What is the SMILES notation for N-[4-[4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-6-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine?
The canonical SMILES for N-[4-[4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-6-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(-c4nc(-c5c6c(cc7c5sc5ccccc57)-c5ccccc5C6(C)C)c5sc6ccccc6c5n4)cc3)cc21.
What is the InChIKey of N-[4-[4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-6-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine?
The InChIKey is XXXICHXGEXGITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H41N3S2/c1-57(2)45-22-12-8-18-38(45)40-31-30-37(32-47(40)57)61(35-16-6-5-7-17-35)36-28-26-34(27-29-36)56-59-52-42-21-11-15-25-49(42)63-55(52)53(60-56)50-51-43(39-19-9-13-23-46(39)58(51,3)4)33-44-41-20-10-14-24-48(41)62-54(44)50/h5-33H,1-4H3.
What are the key properties of N-[4-[4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-6-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine?
N-[4-[4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-6-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine has a molecular weight of 844.12 g/mol, XLogP of 16.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-6-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine is sourced from PubChem (CID 167289450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).