2-[[4-[7,12-bis(4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)benzo[a]anthracen-4-yl]phenyl]methylsulfanyl]aniline

C53H39N3O2S+2 — CID 123906767

IUPAC2-[[4-[7,12-bis(4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)benzo[a]anthracen-4-yl]phenyl]methylsulfanyl]aniline
SMILESNc1ccccc1SCc1ccc(-c2cccc3c2ccc2c(-c4ccc5c6c4ccc[n+]6CCO5)c4ccccc4c(-c4ccc5c6c4ccc[n+]6CCO5)c23)cc1
InChIInChI=1S/C53H39N3O2S/c54-45-14-3-4-15-48(45)59-32-33-16-18-34(19-17-33)35-10-5-11-37-36(35)20-21-44-49(40-22-24-46-52-42(40)12-6-26-55(52)28-30-57-46)38-8-1-2-9-39(38)50(51(37)44)41-23-25-47-53-43(41)13-7-27-56(53)29-31-58-47/h1-27H,28-32,54H2/q+2
InChIKeyKUKSWGLKIDWVCJ-UHFFFAOYSA-N
MW781.98 g/mol
LogP11.69
Rot. Bonds6

About 2-[[4-[7,12-bis(4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)benzo[a]anthracen-4-yl]phenyl]methylsulfanyl]aniline

2-[[4-[7,12-bis(4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)benzo[a]anthracen-4-yl]phenyl]methylsulfanyl]aniline (PubChem CID 123906767) has the molecular formula C53H39N3O2S+2 and a molecular weight of 781.98 g/mol. Its IUPAC name is 2-[[4-[7,12-bis(4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)benzo[a]anthracen-4-yl]phenyl]methylsulfanyl]aniline.

Molecular Properties

Compound Name2-[[4-[7,12-bis(4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)benzo[a]anthracen-4-yl]phenyl]methylsulfanyl]aniline
PubChem CID123906767
Molecular FormulaC53H39N3O2S+2
Molecular Weight781.98 g/mol
Exact Mass781.28
IUPAC Name2-[[4-[7,12-bis(4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)benzo[a]anthracen-4-yl]phenyl]methylsulfanyl]aniline
SMILESNc1ccccc1SCc1ccc(-c2cccc3c2ccc2c(-c4ccc5c6c4ccc[n+]6CCO5)c4ccccc4c(-c4ccc5c6c4ccc[n+]6CCO5)c23)cc1
InChIInChI=1S/C53H39N3O2S/c54-45-14-3-4-15-48(45)59-32-33-16-18-34(19-17-33)35-10-5-11-37-36(35)20-21-44-49(40-22-24-46-52-42(40)12-6-26-55(52)28-30-57-46)38-8-1-2-9-39(38)50(51(37)44)41-23-25-47-53-43(41)13-7-27-56(53)29-31-58-47/h1-27H,28-32,54H2/q+2
InChIKeyKUKSWGLKIDWVCJ-UHFFFAOYSA-N
XLogP11.69
TPSA52.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.98
LogP ≤ 511.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[[4-[7,12-bis(4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)benzo[a]anthracen-4-yl]phenyl]methylsulfanyl]aniline with MolForge

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Related Compounds

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CID 16081247
8-[[2,4,6-Trimethyl-3,5-bis(quinolin-8-yloxymethyl)phenyl]methoxy]quinoline
CID 91288497
1,2,4,5-Tetrakis(8-quinolinoxymethyl)benzene
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9,10-Bis(8-quinolinoxymethyl)anthracene
CID 129867336
2-[(2-butyl-4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)sulfanyl]-N-methyl-N-naphthalen-1-ylacetamide
CID 164510705
13,30-Dioxa-10,27-diazanonacyclo[17.15.1.12,14.03,12.06,11.020,29.023,28.031,35.018,36]hexatriaconta-1,3(12),4,6(11),7,9,14,16,18(36),19(35),20(29),21,23(28),24,26,31,33-heptadecaene
CID 57564692
19,24-Dioxa-16,27-diazanonacyclo[18.14.2.02,7.08,36.09,18.012,17.023,35.025,34.026,31]hexatriaconta-1(35),2,4,6,8(36),9(18),10,12(17),13,15,20,22,25(34),26(31),27,29,32-heptadecaene
CID 57564697
5,22-Diphenyl-13,30-dioxa-10,27-diazanonacyclo[17.15.1.12,14.03,12.06,11.020,29.023,28.031,35.018,36]hexatriaconta-1,3,5,7,9,11,14,16,18(36),19(35),20,22,24,26,28,31,33-heptadecaene
CID 57564744
10-Phenyl-2-[5-(10-phenylphenoxazin-2-yl)benzo[g]quinolin-10-yl]phenoxazine
CID 59183336
10-Phenyl-2-[7-(10-phenylphenoxazin-2-yl)benzo[j]phenanthridin-12-yl]phenoxazine
CID 59183813
10-(3-Isoquinolin-1-yl-4-methylphenyl)-3-(9-phenylcarbazol-3-yl)-7-thiophen-2-ylphenoxazine
CID 117802674

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[7,12-bis(4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)benzo[a]anthracen-4-yl]phenyl]methylsulfanyl]aniline?
The IUPAC name of 2-[[4-[7,12-bis(4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)benzo[a]anthracen-4-yl]phenyl]methylsulfanyl]aniline (CID 123906767) is 2-[[4-[7,12-bis(4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)benzo[a]anthracen-4-yl]phenyl]methylsulfanyl]aniline.
What is the SMILES notation for 2-[[4-[7,12-bis(4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)benzo[a]anthracen-4-yl]phenyl]methylsulfanyl]aniline?
The canonical SMILES for 2-[[4-[7,12-bis(4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)benzo[a]anthracen-4-yl]phenyl]methylsulfanyl]aniline is Nc1ccccc1SCc1ccc(-c2cccc3c2ccc2c(-c4ccc5c6c4ccc[n+]6CCO5)c4ccccc4c(-c4ccc5c6c4ccc[n+]6CCO5)c23)cc1.
What is the InChIKey of 2-[[4-[7,12-bis(4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)benzo[a]anthracen-4-yl]phenyl]methylsulfanyl]aniline?
The InChIKey is KUKSWGLKIDWVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H39N3O2S/c54-45-14-3-4-15-48(45)59-32-33-16-18-34(19-17-33)35-10-5-11-37-36(35)20-21-44-49(40-22-24-46-52-42(40)12-6-26-55(52)28-30-57-46)38-8-1-2-9-39(38)50(51(37)44)41-23-25-47-53-43(41)13-7-27-56(53)29-31-58-47/h1-27H,28-32,54H2/q+2.
What are the key properties of 2-[[4-[7,12-bis(4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)benzo[a]anthracen-4-yl]phenyl]methylsulfanyl]aniline?
2-[[4-[7,12-bis(4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)benzo[a]anthracen-4-yl]phenyl]methylsulfanyl]aniline has a molecular weight of 781.98 g/mol, XLogP of 11.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[7,12-bis(4-oxa-1-azoniatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)benzo[a]anthracen-4-yl]phenyl]methylsulfanyl]aniline is sourced from PubChem (CID 123906767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).