(1R,2Z)-2-[(2E)-2-[[2-[3-[(10bS)-9-[(2Z,4E,6Z)-cyclodeca-2,4,6-trien-1-yl]-4a,7,8,10b-tetrahydro-1,10-phenanthrolin-2-yl]cyclohexa-1,5-dien-1-yl]-2,3-dihydro-1H-azepin-6-yl]methylidene]cyclohex-3-en-1-ylidene]-3,4,7,8-tetrahydro-1H-naphthalen-1-amine

C51H56N4 — CID 174354425

IUPAC(1R,2Z)-2-[(2E)-2-[[2-[3-[(10bS)-9-[(2Z,4E,6Z)-cyclodeca-2,4,6-trien-1-yl]-4a,7,8,10b-tetrahydro-1,10-phenanthrolin-2-yl]cyclohexa-1,5-dien-1-yl]-2,3-dihydro-1H-azepin-6-yl]methylidene]cyclohex-3-en-1-ylidene]-3,4,7,8-tetrahydro-1H-naphthalen-1-amine
SMILESN[C@@H]1C2=C(C=CCC2)CC/C1=C1\CCC=C\C1=C/C1=CNC(C2=CC(C3=N[C@@H]4C5=C(C=CC4C=C3)CCC(C3/C=C\C=C\C=C/CCC3)=N5)CC=C2)CC=C1
InChIInChI=1S/C51H56N4/c52-49-44-22-11-8-15-36(44)26-29-45(49)43-21-10-9-18-40(43)32-35-14-12-23-46(53-34-35)41-19-13-20-42(33-41)48-31-28-39-25-24-38-27-30-47(54-50(38)51(39)55-48)37-16-6-4-2-1-3-5-7-17-37/h1-4,6,8-9,12-16,18-19,24-25,28,31-34,37,39,42,46,49,51,53H,5,7,10-11,17,20-23,26-27,29-30,52H2/b3-1-,4-2+,16-6-,40-32+,45-43-/t37?,39?,42?,46?,49-,51+/m1/s1
InChIKeyNZCROJCAXFRGDC-ZGZBCKSPSA-N
MW725.04 g/mol
LogP11.15
Rot. Bonds4

About (1R,2Z)-2-[(2E)-2-[[2-[3-[(10bS)-9-[(2Z,4E,6Z)-cyclodeca-2,4,6-trien-1-yl]-4a,7,8,10b-tetrahydro-1,10-phenanthrolin-2-yl]cyclohexa-1,5-dien-1-yl]-2,3-dihydro-1H-azepin-6-yl]methylidene]cyclohex-3-en-1-ylidene]-3,4,7,8-tetrahydro-1H-naphthalen-1-amine

(1R,2Z)-2-[(2E)-2-[[2-[3-[(10bS)-9-[(2Z,4E,6Z)-cyclodeca-2,4,6-trien-1-yl]-4a,7,8,10b-tetrahydro-1,10-phenanthrolin-2-yl]cyclohexa-1,5-dien-1-yl]-2,3-dihydro-1H-azepin-6-yl]methylidene]cyclohex-3-en-1-ylidene]-3,4,7,8-tetrahydro-1H-naphthalen-1-amine (PubChem CID 174354425) has the molecular formula C51H56N4 and a molecular weight of 725.04 g/mol. Its IUPAC name is (1R,2Z)-2-[(2E)-2-[[2-[3-[(10bS)-9-[(2Z,4E,6Z)-cyclodeca-2,4,6-trien-1-yl]-4a,7,8,10b-tetrahydro-1,10-phenanthrolin-2-yl]cyclohexa-1,5-dien-1-yl]-2,3-dihydro-1H-azepin-6-yl]methylidene]cyclohex-3-en-1-ylidene]-3,4,7,8-tetrahydro-1H-naphthalen-1-amine.

Molecular Properties

Compound Name(1R,2Z)-2-[(2E)-2-[[2-[3-[(10bS)-9-[(2Z,4E,6Z)-cyclodeca-2,4,6-trien-1-yl]-4a,7,8,10b-tetrahydro-1,10-phenanthrolin-2-yl]cyclohexa-1,5-dien-1-yl]-2,3-dihydro-1H-azepin-6-yl]methylidene]cyclohex-3-en-1-ylidene]-3,4,7,8-tetrahydro-1H-naphthalen-1-amine
PubChem CID174354425
Molecular FormulaC51H56N4
Molecular Weight725.04 g/mol
Exact Mass724.45
IUPAC Name(1R,2Z)-2-[(2E)-2-[[2-[3-[(10bS)-9-[(2Z,4E,6Z)-cyclodeca-2,4,6-trien-1-yl]-4a,7,8,10b-tetrahydro-1,10-phenanthrolin-2-yl]cyclohexa-1,5-dien-1-yl]-2,3-dihydro-1H-azepin-6-yl]methylidene]cyclohex-3-en-1-ylidene]-3,4,7,8-tetrahydro-1H-naphthalen-1-amine
SMILESN[C@@H]1C2=C(C=CCC2)CC/C1=C1\CCC=C\C1=C/C1=CNC(C2=CC(C3=N[C@@H]4C5=C(C=CC4C=C3)CCC(C3/C=C\C=C\C=C/CCC3)=N5)CC=C2)CC=C1
InChIInChI=1S/C51H56N4/c52-49-44-22-11-8-15-36(44)26-29-45(49)43-21-10-9-18-40(43)32-35-14-12-23-46(53-34-35)41-19-13-20-42(33-41)48-31-28-39-25-24-38-27-30-47(54-50(38)51(39)55-48)37-16-6-4-2-1-3-5-7-17-37/h1-4,6,8-9,12-16,18-19,24-25,28,31-34,37,39,42,46,49,51,53H,5,7,10-11,17,20-23,26-27,29-30,52H2/b3-1-,4-2+,16-6-,40-32+,45-43-/t37?,39?,42?,46?,49-,51+/m1/s1
InChIKeyNZCROJCAXFRGDC-ZGZBCKSPSA-N
XLogP11.15
TPSA62.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.04
LogP ≤ 511.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,2Z)-2-[(2E)-2-[[2-[3-[(10bS)-9-[(2Z,4E,6Z)-cyclodeca-2,4,6-trien-1-yl]-4a,7,8,10b-tetrahydro-1,10-phenanthrolin-2-yl]cyclohexa-1,5-dien-1-yl]-2,3-dihydro-1H-azepin-6-yl]methylidene]cyclohex-3-en-1-ylidene]-3,4,7,8-tetrahydro-1H-naphthalen-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2Z)-2-[(2E)-2-[[2-[3-[(10bS)-9-[(2Z,4E,6Z)-cyclodeca-2,4,6-trien-1-yl]-4a,7,8,10b-tetrahydro-1,10-phenanthrolin-2-yl]cyclohexa-1,5-dien-1-yl]-2,3-dihydro-1H-azepin-6-yl]methylidene]cyclohex-3-en-1-ylidene]-3,4,7,8-tetrahydro-1H-naphthalen-1-amine?
The IUPAC name of (1R,2Z)-2-[(2E)-2-[[2-[3-[(10bS)-9-[(2Z,4E,6Z)-cyclodeca-2,4,6-trien-1-yl]-4a,7,8,10b-tetrahydro-1,10-phenanthrolin-2-yl]cyclohexa-1,5-dien-1-yl]-2,3-dihydro-1H-azepin-6-yl]methylidene]cyclohex-3-en-1-ylidene]-3,4,7,8-tetrahydro-1H-naphthalen-1-amine (CID 174354425) is (1R,2Z)-2-[(2E)-2-[[2-[3-[(10bS)-9-[(2Z,4E,6Z)-cyclodeca-2,4,6-trien-1-yl]-4a,7,8,10b-tetrahydro-1,10-phenanthrolin-2-yl]cyclohexa-1,5-dien-1-yl]-2,3-dihydro-1H-azepin-6-yl]methylidene]cyclohex-3-en-1-ylidene]-3,4,7,8-tetrahydro-1H-naphthalen-1-amine.
What is the SMILES notation for (1R,2Z)-2-[(2E)-2-[[2-[3-[(10bS)-9-[(2Z,4E,6Z)-cyclodeca-2,4,6-trien-1-yl]-4a,7,8,10b-tetrahydro-1,10-phenanthrolin-2-yl]cyclohexa-1,5-dien-1-yl]-2,3-dihydro-1H-azepin-6-yl]methylidene]cyclohex-3-en-1-ylidene]-3,4,7,8-tetrahydro-1H-naphthalen-1-amine?
The canonical SMILES for (1R,2Z)-2-[(2E)-2-[[2-[3-[(10bS)-9-[(2Z,4E,6Z)-cyclodeca-2,4,6-trien-1-yl]-4a,7,8,10b-tetrahydro-1,10-phenanthrolin-2-yl]cyclohexa-1,5-dien-1-yl]-2,3-dihydro-1H-azepin-6-yl]methylidene]cyclohex-3-en-1-ylidene]-3,4,7,8-tetrahydro-1H-naphthalen-1-amine is N[C@@H]1C2=C(C=CCC2)CC/C1=C1\CCC=C\C1=C/C1=CNC(C2=CC(C3=N[C@@H]4C5=C(C=CC4C=C3)CCC(C3/C=C\C=C\C=C/CCC3)=N5)CC=C2)CC=C1.
What is the InChIKey of (1R,2Z)-2-[(2E)-2-[[2-[3-[(10bS)-9-[(2Z,4E,6Z)-cyclodeca-2,4,6-trien-1-yl]-4a,7,8,10b-tetrahydro-1,10-phenanthrolin-2-yl]cyclohexa-1,5-dien-1-yl]-2,3-dihydro-1H-azepin-6-yl]methylidene]cyclohex-3-en-1-ylidene]-3,4,7,8-tetrahydro-1H-naphthalen-1-amine?
The InChIKey is NZCROJCAXFRGDC-ZGZBCKSPSA-N. The full InChI is InChI=1S/C51H56N4/c52-49-44-22-11-8-15-36(44)26-29-45(49)43-21-10-9-18-40(43)32-35-14-12-23-46(53-34-35)41-19-13-20-42(33-41)48-31-28-39-25-24-38-27-30-47(54-50(38)51(39)55-48)37-16-6-4-2-1-3-5-7-17-37/h1-4,6,8-9,12-16,18-19,24-25,28,31-34,37,39,42,46,49,51,53H,5,7,10-11,17,20-23,26-27,29-30,52H2/b3-1-,4-2+,16-6-,40-32+,45-43-/t37?,39?,42?,46?,49-,51+/m1/s1.
What are the key properties of (1R,2Z)-2-[(2E)-2-[[2-[3-[(10bS)-9-[(2Z,4E,6Z)-cyclodeca-2,4,6-trien-1-yl]-4a,7,8,10b-tetrahydro-1,10-phenanthrolin-2-yl]cyclohexa-1,5-dien-1-yl]-2,3-dihydro-1H-azepin-6-yl]methylidene]cyclohex-3-en-1-ylidene]-3,4,7,8-tetrahydro-1H-naphthalen-1-amine?
(1R,2Z)-2-[(2E)-2-[[2-[3-[(10bS)-9-[(2Z,4E,6Z)-cyclodeca-2,4,6-trien-1-yl]-4a,7,8,10b-tetrahydro-1,10-phenanthrolin-2-yl]cyclohexa-1,5-dien-1-yl]-2,3-dihydro-1H-azepin-6-yl]methylidene]cyclohex-3-en-1-ylidene]-3,4,7,8-tetrahydro-1H-naphthalen-1-amine has a molecular weight of 725.04 g/mol, XLogP of 11.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2Z)-2-[(2E)-2-[[2-[3-[(10bS)-9-[(2Z,4E,6Z)-cyclodeca-2,4,6-trien-1-yl]-4a,7,8,10b-tetrahydro-1,10-phenanthrolin-2-yl]cyclohexa-1,5-dien-1-yl]-2,3-dihydro-1H-azepin-6-yl]methylidene]cyclohex-3-en-1-ylidene]-3,4,7,8-tetrahydro-1H-naphthalen-1-amine is sourced from PubChem (CID 174354425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).