N-(3-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4b,8a-dihydrophenanthren-9-amine

C47H35NS — CID 118486980

IUPACN-(3-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4b,8a-dihydrophenanthren-9-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(C3=Cc4ccccc4C4C=CC=CC34)c3cccc(-c4cccc5c4sc4ccccc45)c3)cc21
InChIInChI=1S/C47H35NS/c1-47(2)42-23-9-7-18-37(42)38-26-25-33(29-43(38)47)48(44-28-31-13-3-4-16-34(31)36-17-5-6-19-39(36)44)32-15-11-14-30(27-32)35-21-12-22-41-40-20-8-10-24-45(40)49-46(35)41/h3-29,36,39H,1-2H3
InChIKeyMJIVNXFKEUZZJD-UHFFFAOYSA-N
MW645.87 g/mol
LogP13.05
Rot. Bonds4

About N-(3-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4b,8a-dihydrophenanthren-9-amine

N-(3-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4b,8a-dihydrophenanthren-9-amine (PubChem CID 118486980) has the molecular formula C47H35NS and a molecular weight of 645.87 g/mol. Its IUPAC name is N-(3-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4b,8a-dihydrophenanthren-9-amine.

Molecular Properties

Compound NameN-(3-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4b,8a-dihydrophenanthren-9-amine
PubChem CID118486980
Molecular FormulaC47H35NS
Molecular Weight645.87 g/mol
Exact Mass645.25
IUPAC NameN-(3-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4b,8a-dihydrophenanthren-9-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(C3=Cc4ccccc4C4C=CC=CC34)c3cccc(-c4cccc5c4sc4ccccc45)c3)cc21
InChIInChI=1S/C47H35NS/c1-47(2)42-23-9-7-18-37(42)38-26-25-33(29-43(38)47)48(44-28-31-13-3-4-16-34(31)36-17-5-6-19-39(36)44)32-15-11-14-30(27-32)35-21-12-22-41-40-20-8-10-24-45(40)49-46(35)41/h3-29,36,39H,1-2H3
InChIKeyMJIVNXFKEUZZJD-UHFFFAOYSA-N
XLogP13.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.87
LogP ≤ 513.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N-phenylfluoren-2-amine
CID 121323910
N-(3-dibenzofuran-4-ylphenyl)-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4b,8a-dihydrophenanthren-9-amine
CID 118486996
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
N-(3-dibenzothiophen-4-ylphenyl)-N-(9,9-diphenylfluoren-3-yl)-9,9-dimethylfluoren-2-amine
CID 134487986
3-(7-dibenzothiophen-4-yl-9,9-dimethylfluoren-2-yl)-N,N-diphenylaniline
CID 118135154
N-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]-9,9-dimethyl-N,7-diphenylfluoren-2-amine
CID 67964214
N-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N-[3-[2-(2-phenylphenyl)-1,2-dihydroquinolin-3-yl]phenyl]fluoren-2-amine
CID 170652816
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
N-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 154961628
7-dibenzothiophen-4-yl-9,9-dimethyl-N,N-bis(4-methylphenyl)fluoren-2-amine
CID 58113350
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
N-(2-dibenzothiophen-4-yl-5-phenylphenyl)-9,9-dimethyl-N-[4-(4-phenylphenyl)phenyl]fluoren-2-amine
CID 176987143

Frequently Asked Questions

What is the IUPAC name of N-(3-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4b,8a-dihydrophenanthren-9-amine?
The IUPAC name of N-(3-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4b,8a-dihydrophenanthren-9-amine (CID 118486980) is N-(3-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4b,8a-dihydrophenanthren-9-amine.
What is the SMILES notation for N-(3-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4b,8a-dihydrophenanthren-9-amine?
The canonical SMILES for N-(3-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4b,8a-dihydrophenanthren-9-amine is CC1(C)c2ccccc2-c2ccc(N(C3=Cc4ccccc4C4C=CC=CC34)c3cccc(-c4cccc5c4sc4ccccc45)c3)cc21.
What is the InChIKey of N-(3-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4b,8a-dihydrophenanthren-9-amine?
The InChIKey is MJIVNXFKEUZZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H35NS/c1-47(2)42-23-9-7-18-37(42)38-26-25-33(29-43(38)47)48(44-28-31-13-3-4-16-34(31)36-17-5-6-19-39(36)44)32-15-11-14-30(27-32)35-21-12-22-41-40-20-8-10-24-45(40)49-46(35)41/h3-29,36,39H,1-2H3.
What are the key properties of N-(3-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4b,8a-dihydrophenanthren-9-amine?
N-(3-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4b,8a-dihydrophenanthren-9-amine has a molecular weight of 645.87 g/mol, XLogP of 13.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4b,8a-dihydrophenanthren-9-amine is sourced from PubChem (CID 118486980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).