N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[3-(9,9-diphenylfluoren-3-yl)phenyl]naphtho[1,2-b][1]benzothiol-10-amine

C68H47NS — CID 177122075

IUPACN-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[3-(9,9-diphenylfluoren-3-yl)phenyl]naphtho[1,2-b][1]benzothiol-10-amine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccccc3N(c3cccc(-c4ccc5c(c4)-c4ccccc4C5(c4ccccc4)c4ccccc4)c3)c3cccc4c3sc3c5ccccc5ccc43)cc21
InChIInChI=1S/C68H47NS/c1-67(2)59-31-14-11-28-53(59)55-38-36-47(43-62(55)67)51-26-13-16-33-63(51)69(64-34-18-30-56-57-39-35-44-19-9-10-27-52(44)65(57)70-66(56)64)50-25-17-20-45(41-50)46-37-40-61-58(42-46)54-29-12-15-32-60(54)68(61,48-21-5-3-6-22-48)49-23-7-4-8-24-49/h3-43H,1-2H3
InChIKeyPVCAXKMKJOWNEF-UHFFFAOYSA-N
MW910.20 g/mol
LogP18.68
Rot. Bonds7

About N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[3-(9,9-diphenylfluoren-3-yl)phenyl]naphtho[1,2-b][1]benzothiol-10-amine

N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[3-(9,9-diphenylfluoren-3-yl)phenyl]naphtho[1,2-b][1]benzothiol-10-amine (PubChem CID 177122075) has the molecular formula C68H47NS and a molecular weight of 910.20 g/mol. Its IUPAC name is N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[3-(9,9-diphenylfluoren-3-yl)phenyl]naphtho[1,2-b][1]benzothiol-10-amine.

Molecular Properties

Compound NameN-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[3-(9,9-diphenylfluoren-3-yl)phenyl]naphtho[1,2-b][1]benzothiol-10-amine
PubChem CID177122075
Molecular FormulaC68H47NS
Molecular Weight910.20 g/mol
Exact Mass909.34
IUPAC NameN-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[3-(9,9-diphenylfluoren-3-yl)phenyl]naphtho[1,2-b][1]benzothiol-10-amine
SMILESCC1(C)c2ccccc2-c2ccc(-c3ccccc3N(c3cccc(-c4ccc5c(c4)-c4ccccc4C5(c4ccccc4)c4ccccc4)c3)c3cccc4c3sc3c5ccccc5ccc43)cc21
InChIInChI=1S/C68H47NS/c1-67(2)59-31-14-11-28-53(59)55-38-36-47(43-62(55)67)51-26-13-16-33-63(51)69(64-34-18-30-56-57-39-35-44-19-9-10-27-52(44)65(57)70-66(56)64)50-25-17-20-45(41-50)46-37-40-61-58(42-46)54-29-12-15-32-60(54)68(61,48-21-5-3-6-22-48)49-23-7-4-8-24-49/h3-43H,1-2H3
InChIKeyPVCAXKMKJOWNEF-UHFFFAOYSA-N
XLogP18.68
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.20
LogP ≤ 518.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(9,9-diphenylfluoren-2-yl)phenyl]-N-naphtho[1,2-b][1]benzothiol-10-ylnaphtho[1,2-b][1]benzothiol-10-amine
CID 177121427
N-(9,9-diphenylfluoren-4-yl)-9,9-dimethyl-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)fluoren-3-amine
CID 177122205
9,9-dimethyl-N-[3-[7-naphthalen-1-yl-9-phenyl-9-(3-phenylphenyl)fluoren-3-yl]phenyl]-N-(2-phenylphenyl)fluoren-2-amine;9,9-dimethyl-N-phenyl-N-[3-phenyl-5-[9-phenyl-9-(3-phenylphenyl)fluoren-3-yl]phenyl]fluoren-2-amine;N-[4-[7,9-diphenyl-9-(3-phenylphenyl)fluoren-3-yl]phenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine
CID 163747482
N-[2-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine;N-(9,9-dimethylfluoren-2-yl)-N-(2-phenylphenyl)spiro[benzo[a]fluorene-11,9'-fluorene]-2'-amine;N-(9,9-diphenylfluoren-2-yl)-11,11-dimethyl-N-phenylbenzo[b]fluoren-2-amine
CID 167626753
2-(9,9-diphenylfluoren-3-yl)-N-[4-(4-methoxyphenyl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)aniline
CID 177121581
N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]naphtho[1,2-b][1]benzothiol-7-amine
CID 170216259
N-[4-(4-tert-butylphenyl)phenyl]-N-(9,9-diphenylfluoren-2-yl)naphtho[1,2-b][1]benzothiol-10-amine
CID 177121734
N-(9,9-diphenylfluoren-2-yl)-9,9-dimethyl-7-naphthalen-1-yl-N-[2-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 121321800
N-[3-(9,9-diphenylfluoren-3-yl)phenyl]-9,9-dimethyl-N-(1-phenylnaphthalen-2-yl)fluoren-1-amine
CID 166048478
9,9-dimethyl-N-[2-(5-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)phenyl]-N-(2-phenylphenyl)fluoren-2-amine
CID 177100506
N-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)-7,9,9-triphenyl-N-[2-(3-phenylphenyl)phenyl]fluoren-2-amine
CID 139469368
N-(9,9-diphenylfluoren-3-yl)-9,9-dimethyl-N-naphthalen-1-ylfluoren-3-amine;N-(9,9-diphenylfluoren-3-yl)-9,9-dimethyl-N-(2-phenylphenyl)fluoren-3-amine;N-(9,9-diphenylfluoren-3-yl)-9,9-dimethyl-N-(4-phenylphenyl)fluoren-3-amine;N-(9,9-diphenylfluoren-3-yl)-9,9-dimethyl-N-[2-(4-phenylphenyl)phenyl]fluoren-3-amine
CID 159359844

Frequently Asked Questions

What is the IUPAC name of N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[3-(9,9-diphenylfluoren-3-yl)phenyl]naphtho[1,2-b][1]benzothiol-10-amine?
The IUPAC name of N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[3-(9,9-diphenylfluoren-3-yl)phenyl]naphtho[1,2-b][1]benzothiol-10-amine (CID 177122075) is N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[3-(9,9-diphenylfluoren-3-yl)phenyl]naphtho[1,2-b][1]benzothiol-10-amine.
What is the SMILES notation for N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[3-(9,9-diphenylfluoren-3-yl)phenyl]naphtho[1,2-b][1]benzothiol-10-amine?
The canonical SMILES for N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[3-(9,9-diphenylfluoren-3-yl)phenyl]naphtho[1,2-b][1]benzothiol-10-amine is CC1(C)c2ccccc2-c2ccc(-c3ccccc3N(c3cccc(-c4ccc5c(c4)-c4ccccc4C5(c4ccccc4)c4ccccc4)c3)c3cccc4c3sc3c5ccccc5ccc43)cc21.
What is the InChIKey of N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[3-(9,9-diphenylfluoren-3-yl)phenyl]naphtho[1,2-b][1]benzothiol-10-amine?
The InChIKey is PVCAXKMKJOWNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H47NS/c1-67(2)59-31-14-11-28-53(59)55-38-36-47(43-62(55)67)51-26-13-16-33-63(51)69(64-34-18-30-56-57-39-35-44-19-9-10-27-52(44)65(57)70-66(56)64)50-25-17-20-45(41-50)46-37-40-61-58(42-46)54-29-12-15-32-60(54)68(61,48-21-5-3-6-22-48)49-23-7-4-8-24-49/h3-43H,1-2H3.
What are the key properties of N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[3-(9,9-diphenylfluoren-3-yl)phenyl]naphtho[1,2-b][1]benzothiol-10-amine?
N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[3-(9,9-diphenylfluoren-3-yl)phenyl]naphtho[1,2-b][1]benzothiol-10-amine has a molecular weight of 910.20 g/mol, XLogP of 18.68, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(9,9-dimethylfluoren-2-yl)phenyl]-N-[3-(9,9-diphenylfluoren-3-yl)phenyl]naphtho[1,2-b][1]benzothiol-10-amine is sourced from PubChem (CID 177122075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).