N-(5a,9a-dihydrodibenzothiophen-2-yl)-N-(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-3'-amine

C55H36N2S2 — CID 145313741

IUPACN-(5a,9a-dihydrodibenzothiophen-2-yl)-N-(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-3'-amine
SMILESC1=CC2Sc3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc5c(c4)Sc4ccccc4C54c5ccccc5-n5c6ccccc6c6cccc4c65)cc3C2C=C1
InChIInChI=1S/C55H36N2S2/c1-2-13-35(14-3-1)36-25-27-37(28-26-36)56(38-30-32-51-43(33-38)41-16-5-10-23-50(41)58-51)39-29-31-46-53(34-39)59-52-24-11-7-19-45(52)55(46)44-18-6-9-22-49(44)57-48-21-8-4-15-40(48)42-17-12-20-47(55)54(42)57/h1-34,41,50H
InChIKeyIJNFXUPUODFWLA-UHFFFAOYSA-N
MW789.04 g/mol
LogP14.77
Rot. Bonds4

About N-(5a,9a-dihydrodibenzothiophen-2-yl)-N-(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-3'-amine

N-(5a,9a-dihydrodibenzothiophen-2-yl)-N-(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-3'-amine (PubChem CID 145313741) has the molecular formula C55H36N2S2 and a molecular weight of 789.04 g/mol. Its IUPAC name is N-(5a,9a-dihydrodibenzothiophen-2-yl)-N-(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-3'-amine.

Molecular Properties

Compound NameN-(5a,9a-dihydrodibenzothiophen-2-yl)-N-(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-3'-amine
PubChem CID145313741
Molecular FormulaC55H36N2S2
Molecular Weight789.04 g/mol
Exact Mass788.23
IUPAC NameN-(5a,9a-dihydrodibenzothiophen-2-yl)-N-(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-3'-amine
SMILESC1=CC2Sc3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc5c(c4)Sc4ccccc4C54c5ccccc5-n5c6ccccc6c6cccc4c65)cc3C2C=C1
InChIInChI=1S/C55H36N2S2/c1-2-13-35(14-3-1)36-25-27-37(28-26-36)56(38-30-32-51-43(33-38)41-16-5-10-23-50(41)58-51)39-29-31-46-53(34-39)59-52-24-11-7-19-45(52)55(46)44-18-6-9-22-49(44)57-48-21-8-4-15-40(48)42-17-12-20-47(55)54(42)57/h1-34,41,50H
InChIKeyIJNFXUPUODFWLA-UHFFFAOYSA-N
XLogP14.77
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.04
LogP ≤ 514.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-(5a,9a-dihydrodibenzothiophen-2-yl)-N-(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-3'-amine with MolForge

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Related Compounds

N-(4-phenylphenyl)-N-[9-(4-phenylphenyl)carbazol-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-3'-amine
CID 135140431
2'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]
CID 135139965
N,N-bis(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-amine
CID 135140219
10',10'-dimethyl-N,N-bis(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene]-2'-amine
CID 135140047
N,N-diphenyl-4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,21'-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]-10'-ylaniline
CID 134351686
9,9-dimethyl-N-phenyl-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-3'-ylphenyl)fluoren-2-amine;9,9-dimethyl-N-phenyl-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]-3'-ylphenyl)fluoren-2-amine;N-[4-(9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]-2'-yl)phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 158884428
N-(4-phenylphenyl)-N-triphenylen-2-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-3'-amine
CID 134309310
N-[9-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)carbazol-2-yl]-N-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-3'-amine
CID 145313933
N-[4-(4-phenylphenyl)phenyl]-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-2'-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 135168601
2'-(4-fluorophenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]
CID 135139985
N-(9-phenylcarbazol-2-yl)-N-(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]-3'-amine
CID 135140429
2'-(3-benzylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]
CID 145313640

Frequently Asked Questions

What is the IUPAC name of N-(5a,9a-dihydrodibenzothiophen-2-yl)-N-(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-3'-amine?
The IUPAC name of N-(5a,9a-dihydrodibenzothiophen-2-yl)-N-(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-3'-amine (CID 145313741) is N-(5a,9a-dihydrodibenzothiophen-2-yl)-N-(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-3'-amine.
What is the SMILES notation for N-(5a,9a-dihydrodibenzothiophen-2-yl)-N-(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-3'-amine?
The canonical SMILES for N-(5a,9a-dihydrodibenzothiophen-2-yl)-N-(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-3'-amine is C1=CC2Sc3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccc5c(c4)Sc4ccccc4C54c5ccccc5-n5c6ccccc6c6cccc4c65)cc3C2C=C1.
What is the InChIKey of N-(5a,9a-dihydrodibenzothiophen-2-yl)-N-(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-3'-amine?
The InChIKey is IJNFXUPUODFWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36N2S2/c1-2-13-35(14-3-1)36-25-27-37(28-26-36)56(38-30-32-51-43(33-38)41-16-5-10-23-50(41)58-51)39-29-31-46-53(34-39)59-52-24-11-7-19-45(52)55(46)44-18-6-9-22-49(44)57-48-21-8-4-15-40(48)42-17-12-20-47(55)54(42)57/h1-34,41,50H.
What are the key properties of N-(5a,9a-dihydrodibenzothiophen-2-yl)-N-(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-3'-amine?
N-(5a,9a-dihydrodibenzothiophen-2-yl)-N-(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-3'-amine has a molecular weight of 789.04 g/mol, XLogP of 14.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5a,9a-dihydrodibenzothiophen-2-yl)-N-(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-3'-amine is sourced from PubChem (CID 145313741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).