N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-6-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-2-amine

C63H41NOS — CID 165052163

IUPACN-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-6-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-2-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cccc5c4sc4ccccc45)cc3)c3ccc4oc5c(-c6cc7ccccc7c7ccccc67)c6ccccc6cc5c4c3)cc21
InChIInChI=1S/C63H41NOS/c1-63(2)56-24-11-9-20-49(56)50-32-30-43(37-57(50)63)64(41-28-26-38(27-29-41)46-22-13-23-52-51-21-10-12-25-59(51)66-62(46)52)42-31-33-58-53(36-42)55-35-40-15-4-6-17-45(40)60(61(55)65-58)54-34-39-14-3-5-16-44(39)47-18-7-8-19-48(47)54/h3-37H,1-2H3
InChIKeyPVHBPUDXBMEARJ-UHFFFAOYSA-N
MW860.09 g/mol
LogP18.52
Rot. Bonds5

About N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-6-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-2-amine

N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-6-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-2-amine (PubChem CID 165052163) has the molecular formula C63H41NOS and a molecular weight of 860.09 g/mol. Its IUPAC name is N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-6-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-2-amine.

Molecular Properties

Compound NameN-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-6-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-2-amine
PubChem CID165052163
Molecular FormulaC63H41NOS
Molecular Weight860.09 g/mol
Exact Mass859.29
IUPAC NameN-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-6-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-2-amine
SMILESCC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cccc5c4sc4ccccc45)cc3)c3ccc4oc5c(-c6cc7ccccc7c7ccccc67)c6ccccc6cc5c4c3)cc21
InChIInChI=1S/C63H41NOS/c1-63(2)56-24-11-9-20-49(56)50-32-30-43(37-57(50)63)64(41-28-26-38(27-29-41)46-22-13-23-52-51-21-10-12-25-59(51)66-62(46)52)42-31-33-58-53(36-42)55-35-40-15-4-6-17-45(40)60(61(55)65-58)54-34-39-14-3-5-16-44(39)47-18-7-8-19-48(47)54/h3-37H,1-2H3
InChIKeyPVHBPUDXBMEARJ-UHFFFAOYSA-N
XLogP18.52
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.09
LogP ≤ 518.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-6-triphenylen-2-ylnaphtho[2,3-b][1]benzofuran-3-amine
CID 169296063
N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-6-naphthalen-1-ylnaphtho[2,3-b][1]benzofuran-1-amine
CID 169295967
N,N-bis(9,9-dimethylfluoren-2-yl)-6-naphthalen-1-ylnaphtho[2,3-b][1]benzofuran-2-amine
CID 169295634
N-(9,9-dimethylfluoren-2-yl)-6-phenyl-N-[4-(4-phenylphenyl)phenyl]naphtho[2,3-b][1]benzofuran-2-amine
CID 169296337
N-(4-dibenzothiophen-4-ylphenyl)-9,9-dimethyl-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)fluoren-2-amine
CID 166939643
6-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-N-triphenylen-2-ylnaphtho[2,3-b][1]benzofuran-2-amine
CID 169295994
N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4-(9-phenylfluoren-9-yl)dibenzofuran-2-amine
CID 169022287
N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-11,11-dimethyl-6-phenylbenzo[a]fluoren-8-amine
CID 170372796
N-(4-dibenzothiophen-4-ylphenyl)-N,12-bis(9,9-dimethylfluoren-2-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-5-amine
CID 163666528
N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-amine;N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-phenyldibenzofuran-4-amine;N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine;N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 160559778
N-[4-(6-dibenzothiophen-4-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 170536349
N-[4-(2-dibenzothiophen-4-ylphenyl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 154961628

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-6-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-2-amine?
The IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-6-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-2-amine (CID 165052163) is N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-6-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-2-amine.
What is the SMILES notation for N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-6-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-2-amine?
The canonical SMILES for N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-6-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-2-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cccc5c4sc4ccccc45)cc3)c3ccc4oc5c(-c6cc7ccccc7c7ccccc67)c6ccccc6cc5c4c3)cc21.
What is the InChIKey of N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-6-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-2-amine?
The InChIKey is PVHBPUDXBMEARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H41NOS/c1-63(2)56-24-11-9-20-49(56)50-32-30-43(37-57(50)63)64(41-28-26-38(27-29-41)46-22-13-23-52-51-21-10-12-25-59(51)66-62(46)52)42-31-33-58-53(36-42)55-35-40-15-4-6-17-45(40)60(61(55)65-58)54-34-39-14-3-5-16-44(39)47-18-7-8-19-48(47)54/h3-37H,1-2H3.
What are the key properties of N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-6-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-2-amine?
N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-6-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-2-amine has a molecular weight of 860.09 g/mol, XLogP of 18.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-6-phenanthren-9-ylnaphtho[2,3-b][1]benzofuran-2-amine is sourced from PubChem (CID 165052163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).