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

C49H39N3S — CID 145276378

IUPACN'-(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
SMILESC=C.C=N/C(=N\Cn1c2ccc3ccccc3c2c2c3ccccc3c3ccccc3c21)c1ccc2sc3ccccc3c2c1.CCc1ccccc1
InChIInChI=1S/C39H25N3S.C8H10.C2H4/c1-40-39(25-19-21-35-32(22-25)29-14-8-9-17-34(29)43-35)41-23-42-33-20-18-24-10-2-3-11-26(24)36(33)37-30-15-6-4-12-27(30)28-13-5-7-16-31(28)38(37)42;1-2-8-6-4-3-5-7-8;1-2/h2-22H,1,23H2;3-7H,2H2,1H3;1-2H2/b41-39-;;
InChIKeyDXUNULYUHVNWPK-HBXZIWIUSA-N
MW701.94 g/mol
LogP13.78
Rot. Bonds4

About 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

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 (PubChem CID 145276378) has the molecular formula C49H39N3S and a molecular weight of 701.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-(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
PubChem CID145276378
Molecular FormulaC49H39N3S
Molecular Weight701.94 g/mol
Exact Mass701.29
IUPAC NameN'-(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
SMILESC=C.C=N/C(=N\Cn1c2ccc3ccccc3c2c2c3ccccc3c3ccccc3c21)c1ccc2sc3ccccc3c2c1.CCc1ccccc1
InChIInChI=1S/C39H25N3S.C8H10.C2H4/c1-40-39(25-19-21-35-32(22-25)29-14-8-9-17-34(29)43-35)41-23-42-33-20-18-24-10-2-3-11-26(24)36(33)37-30-15-6-4-12-27(30)28-13-5-7-16-31(28)38(37)42;1-2-8-6-4-3-5-7-8;1-2/h2-22H,1,23H2;3-7H,2H2,1H3;1-2H2/b41-39-;;
InChIKeyDXUNULYUHVNWPK-HBXZIWIUSA-N
XLogP13.78
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.94
LogP ≤ 513.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

N-methylidene-N'-(22-thia-13-azaoctacyclo[19.11.0.02,14.03,12.04,9.015,20.023,32.024,29]dotriaconta-1(21),2(14),3(12),4,6,8,10,15,17,19,23(32),24,26,28,30-pentadecaen-13-ylmethyl)benzenecarboximidamide
CID 145442586
ethane;(E,Z)-N'-methylidene-1,3-diphenyl-N-(13-thia-28-azaheptacyclo[15.11.0.02,14.03,12.04,9.018,27.019,24]octacosa-1(17),2(14),3(12),4,6,8,15,18(27),19,21,23,25-dodecaen-28-ylmethyl)prop-2-ene-1,3-diimine
CID 145407624
N'-[N-(chloromethyl)-C-dibenzothiophen-2-ylcarbonimidoyl]-N-methylidenecarbamimidoyl chloride
CID 174096347
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
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
2-[4-[4-(4-ethylphenyl)phenyl]phenyl]dibenzothiophene
CID 126745943
25-methyl-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-dodecaene
CID 130325653
4-(1-dibenzothiophen-2-ylethenyl)-N-hepta-2,4-dienyl-N-phenylaniline
CID 123939365
24-thia-2-azaoctacyclo[19.11.0.02,10.04,9.011,20.012,17.023,31.025,30]dotriaconta-1(21),3,5,7,9,11(20),12,14,16,18,22,25,27,29,31-pentadecaene
CID 139436130
4-(9-dibenzothiophen-2-yl-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-yl)-N,N-diphenylaniline
CID 163563409
2-(3-benzo[c]phenanthren-2-yl-5-dibenzothiophen-2-ylphenyl)dibenzothiophene
CID 121287508
N-dibenzothiophen-2-yl-N,9-bis(4-phenylphenyl)-9-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaen-7-amine
CID 163953138

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C.C=N/C(=N\Cn1c2ccc3ccccc3c2c2c3ccccc3c3ccccc3c21)c1ccc2sc3ccccc3c2c1.CCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is DXUNULYUHVNWPK-HBXZIWIUSA-N. The full InChI is InChI=1S/C39H25N3S.C8H10.C2H4/c1-40-39(25-19-21-35-32(22-25)29-14-8-9-17-34(29)43-35)41-23-42-33-20-18-24-10-2-3-11-26(24)36(33)37-30-15-6-4-12-27(30)28-13-5-7-16-31(28)38(37)42;1-2-8-6-4-3-5-7-8;1-2/h2-22H,1,23H2;3-7H,2H2,1H3;1-2H2/b41-39-;;.
What are the key properties of 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?
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 has a molecular weight of 701.94 g/mol, XLogP of 13.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145276378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).