N'-(1-phenylethenyl)-N-[1-[(13S)-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,10'-9H-phenanthrene]-16-yl]ethylidene]cyclohexa-1,5-diene-1-carboximidamide

C49H37N3 — CID 137383672

IUPACN'-(1-phenylethenyl)-N-[1-[(13S)-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,10'-9H-phenanthrene]-16-yl]ethylidene]cyclohexa-1,5-diene-1-carboximidamide
SMILESC=C(/N=C(/N=C(\C)c1ccc2c(c1)[C@@]1(Cc3ccccc3-c3ccccc31)c1cccc3c4ccccc4n-2c13)C1=CCCC=C1)c1ccccc1
InChIInChI=1S/C49H37N3/c1-32(34-16-5-3-6-17-34)50-48(35-18-7-4-8-19-35)51-33(2)36-28-29-46-44(30-36)49(31-37-20-9-10-21-38(37)39-22-11-13-25-42(39)49)43-26-15-24-41-40-23-12-14-27-45(40)52(46)47(41)43/h3,5-7,9-30H,1,4,8,31H2,2H3/b50-48+,51-33+/t49-/m1/s1
InChIKeyHBISWOSZZYGAAB-RDKBWVQOSA-N
MW667.86 g/mol
LogP11.81
Rot. Bonds4

About N'-(1-phenylethenyl)-N-[1-[(13S)-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,10'-9H-phenanthrene]-16-yl]ethylidene]cyclohexa-1,5-diene-1-carboximidamide

N'-(1-phenylethenyl)-N-[1-[(13S)-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,10'-9H-phenanthrene]-16-yl]ethylidene]cyclohexa-1,5-diene-1-carboximidamide (PubChem CID 137383672) has the molecular formula C49H37N3 and a molecular weight of 667.86 g/mol. Its IUPAC name is N'-(1-phenylethenyl)-N-[1-[(13S)-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,10'-9H-phenanthrene]-16-yl]ethylidene]cyclohexa-1,5-diene-1-carboximidamide.

Molecular Properties

Compound NameN'-(1-phenylethenyl)-N-[1-[(13S)-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,10'-9H-phenanthrene]-16-yl]ethylidene]cyclohexa-1,5-diene-1-carboximidamide
PubChem CID137383672
Molecular FormulaC49H37N3
Molecular Weight667.86 g/mol
Exact Mass667.30
IUPAC NameN'-(1-phenylethenyl)-N-[1-[(13S)-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,10'-9H-phenanthrene]-16-yl]ethylidene]cyclohexa-1,5-diene-1-carboximidamide
SMILESC=C(/N=C(/N=C(\C)c1ccc2c(c1)[C@@]1(Cc3ccccc3-c3ccccc31)c1cccc3c4ccccc4n-2c13)C1=CCCC=C1)c1ccccc1
InChIInChI=1S/C49H37N3/c1-32(34-16-5-3-6-17-34)50-48(35-18-7-4-8-19-35)51-33(2)36-28-29-46-44(30-36)49(31-37-20-9-10-21-38(37)39-22-11-13-25-42(39)49)43-26-15-24-41-40-23-12-14-27-45(40)52(46)47(41)43/h3,5-7,9-30H,1,4,8,31H2,2H3/b50-48+,51-33+/t49-/m1/s1
InChIKeyHBISWOSZZYGAAB-RDKBWVQOSA-N
XLogP11.81
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.86
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(6-carbazol-9-yldibenzofuran-4-yl)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)benzenecarboximidamide
CID 144782067
7,7-dimethyl-N'-(1-phenylethenyl)-N-(1-phenylethylidene)indeno[2,1-b]carbazole-5-carboximidamide
CID 154035967
3-(12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)benzenecarboximidamide
CID 167186375
N'-(1-phenylethenyl)-N-(1-phenylethylidene)-3-(3,9,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-yl)benzenecarboximidamide
CID 167096637
N-[1-[6-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)spiro[1,2-dihydrofluorene-9,9'-fluorene]-3-yl]ethylidene]-N'-(1-phenylethenyl)cyclohexa-1,5-diene-1-carboximidamide
CID 146477853
1-(4-carbazol-9-ylphenyl)-N-(1-phenylethenyl)ethanimine;9,9-diphenyl-4-prop-1-en-2-ylfluorene
CID 145237212
N'-[1-[3-[4-[2-[4-[2-(2-methylphenyl)phenyl]phenyl]phenyl]-3-[(1Z,3Z)-penta-1,3-dienyl]indol-1-yl]phenyl]ethenyl]-N-(1-phenylethylidene)cyclohexa-1,5-diene-1-carboximidamide
CID 145322219
N'-(1-phenylethenyl)-N-[1-(9-pyrido[2,3-b]indol-9-yldibenzothiophen-2-yl)ethylidene]benzenecarboximidamide
CID 170153892
4-dibenzothiophen-1-yl-N-(1-phenylethylidene)-N'-[1-[4-(9,9'-spirobi[fluorene]-3-yl)phenyl]ethenyl]benzenecarboximidamide
CID 163992716
N'-[1-[4-[1-[4-(4-cyclohexa-1,5-dien-1-ylphenyl)phenyl]cyclohexyl]phenyl]ethenyl]-N-(1-naphthalen-1-ylethylidene)cyclohexa-1,5-diene-1-carboximidamide
CID 146384821
9,9-dimethyl-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-N'-(1-phenylethenyl)-N-(1-phenylethylidene)xanthene-4-carboximidamide
CID 144782124
N'-[1-[7-(9,9-dimethylfluoren-4-yl)naphthalen-2-yl]ethenyl]-3-phenyl-N-[1-(3-phenylphenyl)ethylidene]benzenecarboximidamide
CID 144939324

Frequently Asked Questions

What is the IUPAC name of N'-(1-phenylethenyl)-N-[1-[(13S)-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,10'-9H-phenanthrene]-16-yl]ethylidene]cyclohexa-1,5-diene-1-carboximidamide?
The IUPAC name of N'-(1-phenylethenyl)-N-[1-[(13S)-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,10'-9H-phenanthrene]-16-yl]ethylidene]cyclohexa-1,5-diene-1-carboximidamide (CID 137383672) is N'-(1-phenylethenyl)-N-[1-[(13S)-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,10'-9H-phenanthrene]-16-yl]ethylidene]cyclohexa-1,5-diene-1-carboximidamide.
What is the SMILES notation for N'-(1-phenylethenyl)-N-[1-[(13S)-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,10'-9H-phenanthrene]-16-yl]ethylidene]cyclohexa-1,5-diene-1-carboximidamide?
The canonical SMILES for N'-(1-phenylethenyl)-N-[1-[(13S)-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,10'-9H-phenanthrene]-16-yl]ethylidene]cyclohexa-1,5-diene-1-carboximidamide is C=C(/N=C(/N=C(\C)c1ccc2c(c1)[C@@]1(Cc3ccccc3-c3ccccc31)c1cccc3c4ccccc4n-2c13)C1=CCCC=C1)c1ccccc1.
What is the InChIKey of N'-(1-phenylethenyl)-N-[1-[(13S)-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,10'-9H-phenanthrene]-16-yl]ethylidene]cyclohexa-1,5-diene-1-carboximidamide?
The InChIKey is HBISWOSZZYGAAB-RDKBWVQOSA-N. The full InChI is InChI=1S/C49H37N3/c1-32(34-16-5-3-6-17-34)50-48(35-18-7-4-8-19-35)51-33(2)36-28-29-46-44(30-36)49(31-37-20-9-10-21-38(37)39-22-11-13-25-42(39)49)43-26-15-24-41-40-23-12-14-27-45(40)52(46)47(41)43/h3,5-7,9-30H,1,4,8,31H2,2H3/b50-48+,51-33+/t49-/m1/s1.
What are the key properties of N'-(1-phenylethenyl)-N-[1-[(13S)-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,10'-9H-phenanthrene]-16-yl]ethylidene]cyclohexa-1,5-diene-1-carboximidamide?
N'-(1-phenylethenyl)-N-[1-[(13S)-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,10'-9H-phenanthrene]-16-yl]ethylidene]cyclohexa-1,5-diene-1-carboximidamide has a molecular weight of 667.86 g/mol, XLogP of 11.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1-phenylethenyl)-N-[1-[(13S)-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,10'-9H-phenanthrene]-16-yl]ethylidene]cyclohexa-1,5-diene-1-carboximidamide is sourced from PubChem (CID 137383672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).