N-(11,11-dimethylbenzo[b]fluoren-2-yl)-N-(9,9,10,10-tetramethylphenanthren-2-yl)dibenzothiophen-3-amine

C49H41NS — CID 163876739

IUPACN-(11,11-dimethylbenzo[b]fluoren-2-yl)-N-(9,9,10,10-tetramethylphenanthren-2-yl)dibenzothiophen-3-amine
SMILESCC1(C)c2cc(N(c3ccc4c(c3)C(C)(C)C(C)(C)c3ccccc3-4)c3ccc4c(c3)sc3ccccc34)ccc2-c2cc3ccccc3cc21
InChIInChI=1S/C49H41NS/c1-47(2)42-26-31-14-8-7-13-30(31)25-40(42)37-23-20-32(27-43(37)47)50(34-21-24-39-38-16-10-12-18-45(38)51-46(39)29-34)33-19-22-36-35-15-9-11-17-41(35)48(3,4)49(5,6)44(36)28-33/h7-29H,1-6H3
InChIKeyROARWAJUZYFHRM-UHFFFAOYSA-N
MW675.94 g/mol
LogP14.22
Rot. Bonds3

About N-(11,11-dimethylbenzo[b]fluoren-2-yl)-N-(9,9,10,10-tetramethylphenanthren-2-yl)dibenzothiophen-3-amine

N-(11,11-dimethylbenzo[b]fluoren-2-yl)-N-(9,9,10,10-tetramethylphenanthren-2-yl)dibenzothiophen-3-amine (PubChem CID 163876739) has the molecular formula C49H41NS and a molecular weight of 675.94 g/mol. Its IUPAC name is N-(11,11-dimethylbenzo[b]fluoren-2-yl)-N-(9,9,10,10-tetramethylphenanthren-2-yl)dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-(11,11-dimethylbenzo[b]fluoren-2-yl)-N-(9,9,10,10-tetramethylphenanthren-2-yl)dibenzothiophen-3-amine
PubChem CID163876739
Molecular FormulaC49H41NS
Molecular Weight675.94 g/mol
Exact Mass675.30
IUPAC NameN-(11,11-dimethylbenzo[b]fluoren-2-yl)-N-(9,9,10,10-tetramethylphenanthren-2-yl)dibenzothiophen-3-amine
SMILESCC1(C)c2cc(N(c3ccc4c(c3)C(C)(C)C(C)(C)c3ccccc3-4)c3ccc4c(c3)sc3ccccc34)ccc2-c2cc3ccccc3cc21
InChIInChI=1S/C49H41NS/c1-47(2)42-26-31-14-8-7-13-30(31)25-40(42)37-23-20-32(27-43(37)47)50(34-21-24-39-38-16-10-12-18-45(38)51-46(39)29-34)33-19-22-36-35-15-9-11-17-41(35)48(3,4)49(5,6)44(36)28-33/h7-29H,1-6H3
InChIKeyROARWAJUZYFHRM-UHFFFAOYSA-N
XLogP14.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.94
LogP ≤ 514.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N,N-bis(9,9-dimethylfluoren-2-yl)-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-6-amine
CID 146647948
N-(4-dibenzothiophen-3-ylphenyl)-9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)fluoren-2-amine
CID 134464879
N-(4-chrysen-6-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-amine
CID 170675872
N-(11,11-dimethylbenzo[a]fluoren-9-yl)-N-(9,9,10,10-tetramethylphenanthren-2-yl)dibenzothiophen-3-amine;N-(9,9-dimethylfluoren-2-yl)-11,11-dimethyl-N-(9,9,10,10-tetramethylphenanthren-2-yl)benzo[a]fluoren-9-amine;11,11-dimethyl-N-phenyl-N-(9,9,10,10-tetramethylphenanthren-2-yl)benzo[a]fluoren-6-amine
CID 163449904
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 168839548
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-(11,11-dimethylbenzo[b]fluoren-9-yl)-N-phenyldibenzothiophen-3-amine
CID 156554191
N-(9,9-dimethylfluoren-2-yl)-N-(2,6-dimethyl-4-phenanthren-9-ylphenyl)dibenzothiophen-3-amine
CID 155220976
N-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)spiro[fluorene-9,9'-xanthene]-2-amine
CID 90154222
N-(9,9-dimethylfluoren-2-yl)-N-(2,6-dimethyl-4-naphthalen-2-ylphenyl)dibenzothiophen-3-amine
CID 155221049
N-(9,9-dimethylfluoren-2-yl)-N-(4-naphtho[2,1-b][1]benzothiol-1-ylphenyl)dibenzothiophen-3-amine
CID 168807446
N-(9,9-dimethylfluoren-2-yl)-10,10,11,11-tetramethyl-N-phenylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,15,17,19,21-decaen-7-amine;N-phenyl-N-(9,9,10,10-tetramethyl-6-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,12,15,17,19,21-decaenyl)dibenzothiophen-2-amine;N-phenyl-N-(10,10,11,11-tetramethyl-7-pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,15,17,19,21-decaenyl)dibenzothiophen-2-amine
CID 163907133

Frequently Asked Questions

What is the IUPAC name of N-(11,11-dimethylbenzo[b]fluoren-2-yl)-N-(9,9,10,10-tetramethylphenanthren-2-yl)dibenzothiophen-3-amine?
The IUPAC name of N-(11,11-dimethylbenzo[b]fluoren-2-yl)-N-(9,9,10,10-tetramethylphenanthren-2-yl)dibenzothiophen-3-amine (CID 163876739) is N-(11,11-dimethylbenzo[b]fluoren-2-yl)-N-(9,9,10,10-tetramethylphenanthren-2-yl)dibenzothiophen-3-amine.
What is the SMILES notation for N-(11,11-dimethylbenzo[b]fluoren-2-yl)-N-(9,9,10,10-tetramethylphenanthren-2-yl)dibenzothiophen-3-amine?
The canonical SMILES for N-(11,11-dimethylbenzo[b]fluoren-2-yl)-N-(9,9,10,10-tetramethylphenanthren-2-yl)dibenzothiophen-3-amine is CC1(C)c2cc(N(c3ccc4c(c3)C(C)(C)C(C)(C)c3ccccc3-4)c3ccc4c(c3)sc3ccccc34)ccc2-c2cc3ccccc3cc21.
What is the InChIKey of N-(11,11-dimethylbenzo[b]fluoren-2-yl)-N-(9,9,10,10-tetramethylphenanthren-2-yl)dibenzothiophen-3-amine?
The InChIKey is ROARWAJUZYFHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H41NS/c1-47(2)42-26-31-14-8-7-13-30(31)25-40(42)37-23-20-32(27-43(37)47)50(34-21-24-39-38-16-10-12-18-45(38)51-46(39)29-34)33-19-22-36-35-15-9-11-17-41(35)48(3,4)49(5,6)44(36)28-33/h7-29H,1-6H3.
What are the key properties of N-(11,11-dimethylbenzo[b]fluoren-2-yl)-N-(9,9,10,10-tetramethylphenanthren-2-yl)dibenzothiophen-3-amine?
N-(11,11-dimethylbenzo[b]fluoren-2-yl)-N-(9,9,10,10-tetramethylphenanthren-2-yl)dibenzothiophen-3-amine has a molecular weight of 675.94 g/mol, XLogP of 14.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(11,11-dimethylbenzo[b]fluoren-2-yl)-N-(9,9,10,10-tetramethylphenanthren-2-yl)dibenzothiophen-3-amine is sourced from PubChem (CID 163876739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).