N'-[(2Z,4E)-4-ethenyl-1-phenylhepta-2,4,6-trien-3-yl]-3-(10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaen-19-yl)benzenecarboximidamide

C48H35N3S — CID 142289983

IUPACN'-[(2Z,4E)-4-ethenyl-1-phenylhepta-2,4,6-trien-3-yl]-3-(10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaen-19-yl)benzenecarboximidamide
SMILESC=C/C=C(C=C)/C(=C/Cc1ccccc1)/N=C(\N)c1cccc(-n2c3ccccc3c3ccc4c(ccc5ccc6sc7ccccc7c6c54)c32)c1
InChIInChI=1S/C48H35N3S/c1-3-13-32(4-2)41(28-22-31-14-6-5-7-15-31)50-48(49)34-16-12-17-35(30-34)51-42-20-10-8-18-36(42)38-27-26-37-39(47(38)51)25-23-33-24-29-44-46(45(33)37)40-19-9-11-21-43(40)52-44/h3-21,23-30H,1-2,22H2,(H2,49,50)/b32-13+,41-28-
InChIKeyCINXUPPUVHBTLS-UWPDHBDBSA-N
MW685.90 g/mol
LogP12.59
Rot. Bonds8

About N'-[(2Z,4E)-4-ethenyl-1-phenylhepta-2,4,6-trien-3-yl]-3-(10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaen-19-yl)benzenecarboximidamide

N'-[(2Z,4E)-4-ethenyl-1-phenylhepta-2,4,6-trien-3-yl]-3-(10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaen-19-yl)benzenecarboximidamide (PubChem CID 142289983) has the molecular formula C48H35N3S and a molecular weight of 685.90 g/mol. Its IUPAC name is N'-[(2Z,4E)-4-ethenyl-1-phenylhepta-2,4,6-trien-3-yl]-3-(10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaen-19-yl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-[(2Z,4E)-4-ethenyl-1-phenylhepta-2,4,6-trien-3-yl]-3-(10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaen-19-yl)benzenecarboximidamide
PubChem CID142289983
Molecular FormulaC48H35N3S
Molecular Weight685.90 g/mol
Exact Mass685.26
IUPAC NameN'-[(2Z,4E)-4-ethenyl-1-phenylhepta-2,4,6-trien-3-yl]-3-(10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaen-19-yl)benzenecarboximidamide
SMILESC=C/C=C(C=C)/C(=C/Cc1ccccc1)/N=C(\N)c1cccc(-n2c3ccccc3c3ccc4c(ccc5ccc6sc7ccccc7c6c54)c32)c1
InChIInChI=1S/C48H35N3S/c1-3-13-32(4-2)41(28-22-31-14-6-5-7-15-31)50-48(49)34-16-12-17-35(30-34)51-42-20-10-8-18-36(42)38-27-26-37-39(47(38)51)25-23-33-24-29-44-46(45(33)37)40-19-9-11-21-43(40)52-44/h3-21,23-30H,1-2,22H2,(H2,49,50)/b32-13+,41-28-
InChIKeyCINXUPPUVHBTLS-UWPDHBDBSA-N
XLogP12.59
TPSA43.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.90
LogP ≤ 512.59
H-Bond Donors ≤ 51
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N'-(2-benzyl-1-benzothiophen-3-yl)-3-(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-tridecaen-25-yl)benzenecarboximidamide
CID 142289922
N'-(2-benzylphenyl)-3-(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-tridecaen-25-yl)benzenecarboximidamide
CID 142290000
N'-[(Z)-3-phenyl-1-[4-(6-thia-25-azaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),7,9,11,15,18(26),19,21,23,27-tridecaen-25-yl)phenyl]prop-1-enyl]benzenecarboximidamide
CID 142289850
N'-[N-benzyl-C-[(3E,5Z)-hepta-1,3,5-trien-4-yl]carbonimidoyl]-3-(1,11,15-triazadecacyclo[25.10.1.115,22.02,14.04,12.05,10.016,21.031,38.032,37.026,39]nonatriaconta-2(14),3,5,7,9,12,16,18,20,22(39),23,25,27,29,31(38),32,34,36-octadecaen-11-yl)benzenecarboximidamide
CID 144868504
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
(1Z,3E)-1,5-diphenyl-3-[4-(18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaen-9-yl)phenyl]penta-1,3-dien-1-amine
CID 142289977
1-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-N-(methylideneamino)methanamine
CID 170129796
12-[3-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192716
8-(9-dibenzothiophen-1-ylcarbazol-3-yl)-11-(3-phenylphenyl)benzo[a]carbazole
CID 167243638
12-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 164960183
11-[3-[4-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]benzo[a]carbazole
CID 166915375
N'-[N-[[8-(6-carbazol-9-yldibenzothiophen-1-yl)dibenzofuran-1-yl]methyl]-C-[(3E)-hexa-1,3,5-trien-3-yl]carbonimidoyl]-9-phenylcarbazole-3-carboximidamide
CID 156643151

Frequently Asked Questions

What is the IUPAC name of N'-[(2Z,4E)-4-ethenyl-1-phenylhepta-2,4,6-trien-3-yl]-3-(10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaen-19-yl)benzenecarboximidamide?
The IUPAC name of N'-[(2Z,4E)-4-ethenyl-1-phenylhepta-2,4,6-trien-3-yl]-3-(10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaen-19-yl)benzenecarboximidamide (CID 142289983) is N'-[(2Z,4E)-4-ethenyl-1-phenylhepta-2,4,6-trien-3-yl]-3-(10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaen-19-yl)benzenecarboximidamide.
What is the SMILES notation for N'-[(2Z,4E)-4-ethenyl-1-phenylhepta-2,4,6-trien-3-yl]-3-(10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaen-19-yl)benzenecarboximidamide?
The canonical SMILES for N'-[(2Z,4E)-4-ethenyl-1-phenylhepta-2,4,6-trien-3-yl]-3-(10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaen-19-yl)benzenecarboximidamide is C=C/C=C(C=C)/C(=C/Cc1ccccc1)/N=C(\N)c1cccc(-n2c3ccccc3c3ccc4c(ccc5ccc6sc7ccccc7c6c54)c32)c1.
What is the InChIKey of N'-[(2Z,4E)-4-ethenyl-1-phenylhepta-2,4,6-trien-3-yl]-3-(10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaen-19-yl)benzenecarboximidamide?
The InChIKey is CINXUPPUVHBTLS-UWPDHBDBSA-N. The full InChI is InChI=1S/C48H35N3S/c1-3-13-32(4-2)41(28-22-31-14-6-5-7-15-31)50-48(49)34-16-12-17-35(30-34)51-42-20-10-8-18-36(42)38-27-26-37-39(47(38)51)25-23-33-24-29-44-46(45(33)37)40-19-9-11-21-43(40)52-44/h3-21,23-30H,1-2,22H2,(H2,49,50)/b32-13+,41-28-.
What are the key properties of N'-[(2Z,4E)-4-ethenyl-1-phenylhepta-2,4,6-trien-3-yl]-3-(10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaen-19-yl)benzenecarboximidamide?
N'-[(2Z,4E)-4-ethenyl-1-phenylhepta-2,4,6-trien-3-yl]-3-(10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaen-19-yl)benzenecarboximidamide has a molecular weight of 685.90 g/mol, XLogP of 12.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2Z,4E)-4-ethenyl-1-phenylhepta-2,4,6-trien-3-yl]-3-(10-thia-19-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.020,25]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),20,22,24,27-tridecaen-19-yl)benzenecarboximidamide is sourced from PubChem (CID 142289983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).