N-[(18,21-dithia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-ylamino)-phenylmethylidene]-3-phenylbenzenecarboximidamide

C44H28N4S2 — CID 144876662

IUPACN-[(18,21-dithia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-ylamino)-phenylmethylidene]-3-phenylbenzenecarboximidamide
SMILES[H]/N=C(/N=C(/Nn1c2ccccc2c2c3c4ccccc4sc3c3sc4ccccc4c3c21)c1ccccc1)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C44H28N4S2/c45-43(30-19-13-18-29(26-30)27-14-3-1-4-15-27)46-44(28-16-5-2-6-17-28)47-48-34-23-10-7-20-31(34)37-38-32-21-8-11-24-35(32)49-41(38)42-39(40(37)48)33-22-9-12-25-36(33)50-42/h1-26H,(H2,45,46,47)
InChIKeyOTVGQNVMZWLDOW-UHFFFAOYSA-N
MW676.87 g/mol
LogP12.21
Rot. Bonds4

About N-[(18,21-dithia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-ylamino)-phenylmethylidene]-3-phenylbenzenecarboximidamide

N-[(18,21-dithia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-ylamino)-phenylmethylidene]-3-phenylbenzenecarboximidamide (PubChem CID 144876662) has the molecular formula C44H28N4S2 and a molecular weight of 676.87 g/mol. Its IUPAC name is N-[(18,21-dithia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-ylamino)-phenylmethylidene]-3-phenylbenzenecarboximidamide.

Molecular Properties

Compound NameN-[(18,21-dithia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-ylamino)-phenylmethylidene]-3-phenylbenzenecarboximidamide
PubChem CID144876662
Molecular FormulaC44H28N4S2
Molecular Weight676.87 g/mol
Exact Mass676.18
IUPAC NameN-[(18,21-dithia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-ylamino)-phenylmethylidene]-3-phenylbenzenecarboximidamide
SMILES[H]/N=C(/N=C(/Nn1c2ccccc2c2c3c4ccccc4sc3c3sc4ccccc4c3c21)c1ccccc1)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C44H28N4S2/c45-43(30-19-13-18-29(26-30)27-14-3-1-4-15-27)46-44(28-16-5-2-6-17-28)47-48-34-23-10-7-20-31(34)37-38-32-21-8-11-24-35(32)49-41(38)42-39(40(37)48)33-22-9-12-25-36(33)50-42/h1-26H,(H2,45,46,47)
InChIKeyOTVGQNVMZWLDOW-UHFFFAOYSA-N
XLogP12.21
TPSA53.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.87
LogP ≤ 512.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(18,21-dithia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-ylamino)-phenylmethylidene]-3-phenylbenzenecarboximidamide with MolForge

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Related Compounds

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CID 118449434
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CID 142319431
ethane;9-methyl-12-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.013,18.021,26]octacosa-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27-tridecaene;2-(3-phenylbenzenecarboximidoyl)aniline
CID 142290020
N-[phenyl-[(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)amino]methylidene]benzenecarboximidamide
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CID 176767129
9-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-18,21-dithia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
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CID 146569135
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CID 170131493

Frequently Asked Questions

What is the IUPAC name of N-[(18,21-dithia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-ylamino)-phenylmethylidene]-3-phenylbenzenecarboximidamide?
The IUPAC name of N-[(18,21-dithia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-ylamino)-phenylmethylidene]-3-phenylbenzenecarboximidamide (CID 144876662) is N-[(18,21-dithia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-ylamino)-phenylmethylidene]-3-phenylbenzenecarboximidamide.
What is the SMILES notation for N-[(18,21-dithia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-ylamino)-phenylmethylidene]-3-phenylbenzenecarboximidamide?
The canonical SMILES for N-[(18,21-dithia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-ylamino)-phenylmethylidene]-3-phenylbenzenecarboximidamide is [H]/N=C(/N=C(/Nn1c2ccccc2c2c3c4ccccc4sc3c3sc4ccccc4c3c21)c1ccccc1)c1cccc(-c2ccccc2)c1.
What is the InChIKey of N-[(18,21-dithia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-ylamino)-phenylmethylidene]-3-phenylbenzenecarboximidamide?
The InChIKey is OTVGQNVMZWLDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4S2/c45-43(30-19-13-18-29(26-30)27-14-3-1-4-15-27)46-44(28-16-5-2-6-17-28)47-48-34-23-10-7-20-31(34)37-38-32-21-8-11-24-35(32)49-41(38)42-39(40(37)48)33-22-9-12-25-36(33)50-42/h1-26H,(H2,45,46,47).
What are the key properties of N-[(18,21-dithia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-ylamino)-phenylmethylidene]-3-phenylbenzenecarboximidamide?
N-[(18,21-dithia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-ylamino)-phenylmethylidene]-3-phenylbenzenecarboximidamide has a molecular weight of 676.87 g/mol, XLogP of 12.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(18,21-dithia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-9-ylamino)-phenylmethylidene]-3-phenylbenzenecarboximidamide is sourced from PubChem (CID 144876662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).