N-[amino(phenyl)methylidene]-10-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]phenanthrene-9-carboximidamide;toluene

C53H38N4 — CID 145303561

IUPACN-[amino(phenyl)methylidene]-10-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]phenanthrene-9-carboximidamide;toluene
SMILESCc1ccccc1.[H]/N=C(\N=C(/N)c1ccccc1)c1c(-c2ccc(-c3ccc4c5cccc6c7ccccc7n(c4c3)c65)cc2)c2ccccc2c2ccccc12
InChIInChI=1S/C46H30N4.C7H8/c47-45(30-11-2-1-3-12-30)49-46(48)43-37-17-7-5-14-33(37)32-13-4-6-16-36(32)42(43)29-23-21-28(22-24-29)31-25-26-35-39-19-10-18-38-34-15-8-9-20-40(34)50(44(38)39)41(35)27-31;1-7-5-3-2-4-6-7/h1-27H,(H3,47,48,49);2-6H,1H3
InChIKeyZOPIWSYXOXVPRQ-UHFFFAOYSA-N
MW730.92 g/mol
LogP13.20
Rot. Bonds4

About N-[amino(phenyl)methylidene]-10-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]phenanthrene-9-carboximidamide;toluene

N-[amino(phenyl)methylidene]-10-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]phenanthrene-9-carboximidamide;toluene (PubChem CID 145303561) has the molecular formula C53H38N4 and a molecular weight of 730.92 g/mol. Its IUPAC name is N-[amino(phenyl)methylidene]-10-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]phenanthrene-9-carboximidamide;toluene.

Molecular Properties

Compound NameN-[amino(phenyl)methylidene]-10-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]phenanthrene-9-carboximidamide;toluene
PubChem CID145303561
Molecular FormulaC53H38N4
Molecular Weight730.92 g/mol
Exact Mass730.31
IUPAC NameN-[amino(phenyl)methylidene]-10-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]phenanthrene-9-carboximidamide;toluene
SMILESCc1ccccc1.[H]/N=C(\N=C(/N)c1ccccc1)c1c(-c2ccc(-c3ccc4c5cccc6c7ccccc7n(c4c3)c65)cc2)c2ccccc2c2ccccc12
InChIInChI=1S/C46H30N4.C7H8/c47-45(30-11-2-1-3-12-30)49-46(48)43-37-17-7-5-14-33(37)32-13-4-6-16-36(32)42(43)29-23-21-28(22-24-29)31-25-26-35-39-19-10-18-38-34-15-8-9-20-40(34)50(44(38)39)41(35)27-31;1-7-5-3-2-4-6-7/h1-27H,(H3,47,48,49);2-6H,1H3
InChIKeyZOPIWSYXOXVPRQ-UHFFFAOYSA-N
XLogP13.20
TPSA66.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.92
LogP ≤ 513.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

Analyze N-[amino(phenyl)methylidene]-10-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]phenanthrene-9-carboximidamide;toluene with MolForge

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Related Compounds

N-[amino(phenyl)methylidene]-1-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)naphthalene-2-carboximidamide
CID 166656564
N-[amino(phenyl)methylidene]-10-(4-naphtho[1,2-b][1]benzofuran-5-ylphenyl)phenanthrene-9-carboximidamide
CID 137302881
4-[4-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)phenanthren-9-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 129099117
N'-(benzenecarboximidoyl)-3-[5-[9-(4-phenylphenyl)carbazol-2-yl]triphenylen-2-yl]benzenecarboximidamide
CID 145452787
N-[amino(phenyl)methylidene]-10-[4-[4-(7-phenylbenzo[c]fluoren-7-yl)phenyl]phenyl]phenanthrene-9-carboximidamide
CID 137302877
CID 163797603
CID 163797603
N-[amino-(3-phenylphenyl)methylidene]-5-benzo[c]carbazol-7-ylpyridine-3-carboximidamide;toluene
CID 145299401
5-[3-(3-phenylphenyl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;5-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;5-[4-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene;5-[3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 158643632
7,28-diphenyl-1,4-diazanonacyclo[18.10.1.14,11.02,19.03,16.05,10.024,31.025,30.015,32]dotriaconta-2(19),3(16),5(10),6,8,11(32),12,14,17,20,22,24(31),25(30),26,28-pentadecaene
CID 177452271
N'-(benzenecarboximidoyl)benzenecarboximidamide;1-bromo-3-methylbenzene
CID 142324241
4-[4-[3-[9-(4-phenylphenyl)carbazol-3-yl]carbazol-9-yl]phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 118179751
3-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)-15-phenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13(18),14,16-nonaene
CID 166874978

Frequently Asked Questions

What is the IUPAC name of N-[amino(phenyl)methylidene]-10-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]phenanthrene-9-carboximidamide;toluene?
The IUPAC name of N-[amino(phenyl)methylidene]-10-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]phenanthrene-9-carboximidamide;toluene (CID 145303561) is N-[amino(phenyl)methylidene]-10-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]phenanthrene-9-carboximidamide;toluene.
What is the SMILES notation for N-[amino(phenyl)methylidene]-10-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]phenanthrene-9-carboximidamide;toluene?
The canonical SMILES for N-[amino(phenyl)methylidene]-10-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]phenanthrene-9-carboximidamide;toluene is Cc1ccccc1.[H]/N=C(\N=C(/N)c1ccccc1)c1c(-c2ccc(-c3ccc4c5cccc6c7ccccc7n(c4c3)c65)cc2)c2ccccc2c2ccccc12.
What is the InChIKey of N-[amino(phenyl)methylidene]-10-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]phenanthrene-9-carboximidamide;toluene?
The InChIKey is ZOPIWSYXOXVPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N4.C7H8/c47-45(30-11-2-1-3-12-30)49-46(48)43-37-17-7-5-14-33(37)32-13-4-6-16-36(32)42(43)29-23-21-28(22-24-29)31-25-26-35-39-19-10-18-38-34-15-8-9-20-40(34)50(44(38)39)41(35)27-31;1-7-5-3-2-4-6-7/h1-27H,(H3,47,48,49);2-6H,1H3.
What are the key properties of N-[amino(phenyl)methylidene]-10-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]phenanthrene-9-carboximidamide;toluene?
N-[amino(phenyl)methylidene]-10-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]phenanthrene-9-carboximidamide;toluene has a molecular weight of 730.92 g/mol, XLogP of 13.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino(phenyl)methylidene]-10-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]phenanthrene-9-carboximidamide;toluene is sourced from PubChem (CID 145303561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).