2-[N-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-ylmethyl)-C-dibenzothiophen-1-ylcarbonimidoyl]naphthalen-1-amine

C52H33N3S — CID 163428196

IUPAC2-[N-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-ylmethyl)-C-dibenzothiophen-1-ylcarbonimidoyl]naphthalen-1-amine
SMILESNc1c(C(=NCn2c3ccc4ccccc4c3c3c4c5ccccc5c5ccccc5c4ccc32)c2cccc3sc4ccccc4c23)ccc2ccccc12
InChIInChI=1S/C52H33N3S/c53-51-34-15-4-2-13-32(34)24-26-42(51)52(41-21-11-23-46-47(41)40-20-9-10-22-45(40)56-46)54-30-55-43-28-25-31-12-1-3-14-33(31)49(43)50-44(55)29-27-39-37-18-6-5-16-35(37)36-17-7-8-19-38(36)48(39)50/h1-29H,30,53H2
InChIKeyUWISRYDZTVIXJV-UHFFFAOYSA-N
MW731.92 g/mol
LogP14.01
Rot. Bonds4

About 2-[N-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-ylmethyl)-C-dibenzothiophen-1-ylcarbonimidoyl]naphthalen-1-amine

2-[N-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-ylmethyl)-C-dibenzothiophen-1-ylcarbonimidoyl]naphthalen-1-amine (PubChem CID 163428196) has the molecular formula C52H33N3S and a molecular weight of 731.92 g/mol. Its IUPAC name is 2-[N-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-ylmethyl)-C-dibenzothiophen-1-ylcarbonimidoyl]naphthalen-1-amine.

Molecular Properties

Compound Name2-[N-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-ylmethyl)-C-dibenzothiophen-1-ylcarbonimidoyl]naphthalen-1-amine
PubChem CID163428196
Molecular FormulaC52H33N3S
Molecular Weight731.92 g/mol
Exact Mass731.24
IUPAC Name2-[N-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-ylmethyl)-C-dibenzothiophen-1-ylcarbonimidoyl]naphthalen-1-amine
SMILESNc1c(C(=NCn2c3ccc4ccccc4c3c3c4c5ccccc5c5ccccc5c4ccc32)c2cccc3sc4ccccc4c23)ccc2ccccc12
InChIInChI=1S/C52H33N3S/c53-51-34-15-4-2-13-32(34)24-26-42(51)52(41-21-11-23-46-47(41)40-20-9-10-22-45(40)56-46)54-30-55-43-28-25-31-12-1-3-14-33(31)49(43)50-44(55)29-27-39-37-18-6-5-16-35(37)36-17-7-8-19-38(36)48(39)50/h1-29H,30,53H2
InChIKeyUWISRYDZTVIXJV-UHFFFAOYSA-N
XLogP14.01
TPSA43.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.92
LogP ≤ 514.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[N-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-ylmethyl)-C-dibenzothiophen-1-ylcarbonimidoyl]naphthalen-1-amine with MolForge

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Related Compounds

10-thiaheptacyclo[15.12.0.02,14.03,11.04,9.018,23.024,29]nonacosa-1(17),2(14),3(11),4,6,8,12,15,18,20,22,24,26,28-tetradecaene
CID 13409695
N'-(25-azahexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-25-ylmethyl)-N-methylidenedibenzothiophene-2-carboximidamide;ethene;ethylbenzene
CID 145276378
2-naphtho[2,1-b][1]benzothiol-5-ylnaphthalen-1-amine
CID 145407821
13-(4-dibenzothiophen-4-ylbenzo[h]quinazolin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene
CID 162472683
N'-benzyldibenzothiophene-1-carboximidamide
CID 145448040
23-dibenzothiophen-1-yl-12-phenyl-12,23-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
CID 122465477
nonacyclo[14.14.2.02,15.03,12.04,9.05,30.020,32.021,26.027,31]dotriaconta-1(30),2(15),3(12),4(9),5,7,10,13,16,18,20(32),21,23,25,27(31),28-hexadecaene
CID 21087978
1-[(4-benzo[c]carbazol-7-ylphenyl)methoxy]dibenzothiophen-2-amine
CID 167453058
13-dibenzothiophen-2-yl-26-(4,6-diphenyl-1,3,5-triazin-2-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaene
CID 146787513
3-(9-dibenzothiophen-1-ylcarbazol-3-yl)-9-phenanthren-1-ylcarbazole
CID 163630750
25-(3-carbazol-9-ylphenyl)-10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaene
CID 142289589
N-(4-benzo[g]phenanthren-4-ylphenyl)-N-(4-dibenzothiophen-1-ylphenyl)-4-phenylaniline
CID 167184371

Frequently Asked Questions

What is the IUPAC name of 2-[N-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-ylmethyl)-C-dibenzothiophen-1-ylcarbonimidoyl]naphthalen-1-amine?
The IUPAC name of 2-[N-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-ylmethyl)-C-dibenzothiophen-1-ylcarbonimidoyl]naphthalen-1-amine (CID 163428196) is 2-[N-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-ylmethyl)-C-dibenzothiophen-1-ylcarbonimidoyl]naphthalen-1-amine.
What is the SMILES notation for 2-[N-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-ylmethyl)-C-dibenzothiophen-1-ylcarbonimidoyl]naphthalen-1-amine?
The canonical SMILES for 2-[N-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-ylmethyl)-C-dibenzothiophen-1-ylcarbonimidoyl]naphthalen-1-amine is Nc1c(C(=NCn2c3ccc4ccccc4c3c3c4c5ccccc5c5ccccc5c4ccc32)c2cccc3sc4ccccc4c23)ccc2ccccc12.
What is the InChIKey of 2-[N-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-ylmethyl)-C-dibenzothiophen-1-ylcarbonimidoyl]naphthalen-1-amine?
The InChIKey is UWISRYDZTVIXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N3S/c53-51-34-15-4-2-13-32(34)24-26-42(51)52(41-21-11-23-46-47(41)40-20-9-10-22-45(40)56-46)54-30-55-43-28-25-31-12-1-3-14-33(31)49(43)50-44(55)29-27-39-37-18-6-5-16-35(37)36-17-7-8-19-38(36)48(39)50/h1-29H,30,53H2.
What are the key properties of 2-[N-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-ylmethyl)-C-dibenzothiophen-1-ylcarbonimidoyl]naphthalen-1-amine?
2-[N-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-ylmethyl)-C-dibenzothiophen-1-ylcarbonimidoyl]naphthalen-1-amine has a molecular weight of 731.92 g/mol, XLogP of 14.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-ylmethyl)-C-dibenzothiophen-1-ylcarbonimidoyl]naphthalen-1-amine is sourced from PubChem (CID 163428196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).