N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9,9-dimethyl-7,8-didehydrofluoren-4-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-amine

C57H36N2S — CID 145355198

IUPACN-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9,9-dimethyl-7,8-didehydrofluoren-4-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-amine
SMILESCC1(C)c2c#cccc2-c2c(-c3ccc(N(c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)c4ccc5c6ccccc6n6c7ccccc7c4c56)cc3)cccc21
InChIInChI=1S/C57H36N2S/c1-57(2)47-17-7-3-14-44(47)54-40(16-11-18-48(54)57)36-24-29-39(30-25-36)58(38-27-22-35(23-28-38)37-26-33-53-46(34-37)42-13-6-10-21-52(42)60-53)51-32-31-43-41-12-4-8-19-49(41)59-50-20-9-5-15-45(50)55(51)56(43)59/h3-6,8-16,18-34H,1-2H3
InChIKeyBOIWKWJRDZPYJW-UHFFFAOYSA-N
MW781.00 g/mol
LogP15.92
Rot. Bonds5

About N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9,9-dimethyl-7,8-didehydrofluoren-4-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-amine

N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9,9-dimethyl-7,8-didehydrofluoren-4-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-amine (PubChem CID 145355198) has the molecular formula C57H36N2S and a molecular weight of 781.00 g/mol. Its IUPAC name is N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9,9-dimethyl-7,8-didehydrofluoren-4-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-amine.

Molecular Properties

Compound NameN-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9,9-dimethyl-7,8-didehydrofluoren-4-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-amine
PubChem CID145355198
Molecular FormulaC57H36N2S
Molecular Weight781.00 g/mol
Exact Mass780.26
IUPAC NameN-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9,9-dimethyl-7,8-didehydrofluoren-4-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-amine
SMILESCC1(C)c2c#cccc2-c2c(-c3ccc(N(c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)c4ccc5c6ccccc6n6c7ccccc7c4c56)cc3)cccc21
InChIInChI=1S/C57H36N2S/c1-57(2)47-17-7-3-14-44(47)54-40(16-11-18-48(54)57)36-24-29-39(30-25-36)58(38-27-22-35(23-28-38)37-26-33-53-46(34-37)42-13-6-10-21-52(42)60-53)51-32-31-43-41-12-4-8-19-49(41)59-50-20-9-5-15-45(50)55(51)56(43)59/h3-6,8-16,18-34H,1-2H3
InChIKeyBOIWKWJRDZPYJW-UHFFFAOYSA-N
XLogP15.92
TPSA7.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.00
LogP ≤ 515.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9,9-dimethyl-7,8-didehydrofluoren-4-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-amine with MolForge

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Related Compounds

N-dibenzothiophen-2-yl-N-(4-dibenzothiophen-2-ylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-amine
CID 145355220
N,N-bis(4-dibenzothiophen-2-ylphenyl)-9,9-dimethyl-5-phenylfluoren-2-amine
CID 163519778
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 118146460
N-(9,9-dimethyl-5-phenylfluoren-2-yl)-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-2-amine
CID 155153832
N-(4-dibenzothiophen-1-ylphenyl)-N-(9H-fluoren-3-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-amine
CID 145355148
7-dibenzothiophen-2-yl-9,9-dimethyl-N,N-bis(4-phenylphenyl)fluoren-4-amine
CID 118193710
N-[4-(4-dibenzothiophen-2-ylphenyl)phenyl]-N-(9,9-dimethyl-7-phenylfluoren-2-yl)fluoranthen-3-amine
CID 67964530
N-(4-dibenzothiophen-2-ylphenyl)-9,9-dimethyl-N-phenylspiro[anthracene-10,9'-fluorene]-4'-amine
CID 167176354
N-(9,9-dimethylfluoren-4-yl)-8-(9-phenylcarbazol-3-yl)-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 138484635
N-[2-(9,9-dimethyl-5-phenylfluoren-3-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 169039618
N-dibenzothiophen-2-yl-N-[4-(4-phenylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-amine
CID 118186960
N-dibenzothiophen-2-yl-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]naphtho[1,2-b][1]benzofuran-10-amine
CID 177121543

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9,9-dimethyl-7,8-didehydrofluoren-4-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-amine?
The IUPAC name of N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9,9-dimethyl-7,8-didehydrofluoren-4-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-amine (CID 145355198) is N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9,9-dimethyl-7,8-didehydrofluoren-4-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-amine.
What is the SMILES notation for N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9,9-dimethyl-7,8-didehydrofluoren-4-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-amine?
The canonical SMILES for N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9,9-dimethyl-7,8-didehydrofluoren-4-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-amine is CC1(C)c2c#cccc2-c2c(-c3ccc(N(c4ccc(-c5ccc6sc7ccccc7c6c5)cc4)c4ccc5c6ccccc6n6c7ccccc7c4c56)cc3)cccc21.
What is the InChIKey of N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9,9-dimethyl-7,8-didehydrofluoren-4-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-amine?
The InChIKey is BOIWKWJRDZPYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N2S/c1-57(2)47-17-7-3-14-44(47)54-40(16-11-18-48(54)57)36-24-29-39(30-25-36)58(38-27-22-35(23-28-38)37-26-33-53-46(34-37)42-13-6-10-21-52(42)60-53)51-32-31-43-41-12-4-8-19-49(41)59-50-20-9-5-15-45(50)55(51)56(43)59/h3-6,8-16,18-34H,1-2H3.
What are the key properties of N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9,9-dimethyl-7,8-didehydrofluoren-4-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-amine?
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9,9-dimethyl-7,8-didehydrofluoren-4-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-amine has a molecular weight of 781.00 g/mol, XLogP of 15.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(9,9-dimethyl-7,8-didehydrofluoren-4-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-9-amine is sourced from PubChem (CID 145355198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).