(2'E,7'R,9'E)-1-N,7-N'-di(cyclohexa-1,5-dien-1-yl)-1-N,7-N'-di(cyclohexa-2,4-dien-1-yl)spiro[cyclohexene-4,8'-tricyclo[9.2.2.24,7]heptadeca-2,4,9,11-tetraene]-1,7'-diamine

C46H54N2 — CID 70823000

IUPAC(2'E,7'R,9'E)-1-N,7-N'-di(cyclohexa-1,5-dien-1-yl)-1-N,7-N'-di(cyclohexa-2,4-dien-1-yl)spiro[cyclohexene-4,8'-tricyclo[9.2.2.24,7]heptadeca-2,4,9,11-tetraene]-1,7'-diamine
SMILESC1=CCC(N(C2=CCCC=C2)C2=CCC3(/C=C\C4=CCC(/C=C\C5=CC[C@]3(N(C3=CCCC=C3)C3C=CC=CC3)CC5)CC4)CC2)C=C1
InChIInChI=1S/C46H54N2/c1-5-13-40(14-6-1)47(41-15-7-2-8-16-41)42-30-33-45(34-31-42)32-27-38-24-21-37(22-25-38)23-26-39-28-35-46(45,36-29-39)48(43-17-9-3-10-18-43)44-19-11-4-12-20-44/h1,3,5-7,9-11,13,15-17,19-20,23-24,26-28,30,32,37,40,43H,2,4,8,12,14,18,21-22,25,29,31,33-36H2/b26-23-,32-27-/t37?,40?,43?,45?,46-/m0/s1
InChIKeyVQOXJWKCCATWLB-BCANNWJCSA-N
MW634.95 g/mol
LogP11.58
Rot. Bonds6

About (2'E,7'R,9'E)-1-N,7-N'-di(cyclohexa-1,5-dien-1-yl)-1-N,7-N'-di(cyclohexa-2,4-dien-1-yl)spiro[cyclohexene-4,8'-tricyclo[9.2.2.24,7]heptadeca-2,4,9,11-tetraene]-1,7'-diamine

(2'E,7'R,9'E)-1-N,7-N'-di(cyclohexa-1,5-dien-1-yl)-1-N,7-N'-di(cyclohexa-2,4-dien-1-yl)spiro[cyclohexene-4,8'-tricyclo[9.2.2.24,7]heptadeca-2,4,9,11-tetraene]-1,7'-diamine (PubChem CID 70823000) has the molecular formula C46H54N2 and a molecular weight of 634.95 g/mol. Its IUPAC name is (2'E,7'R,9'E)-1-N,7-N'-di(cyclohexa-1,5-dien-1-yl)-1-N,7-N'-di(cyclohexa-2,4-dien-1-yl)spiro[cyclohexene-4,8'-tricyclo[9.2.2.24,7]heptadeca-2,4,9,11-tetraene]-1,7'-diamine.

Molecular Properties

Compound Name(2'E,7'R,9'E)-1-N,7-N'-di(cyclohexa-1,5-dien-1-yl)-1-N,7-N'-di(cyclohexa-2,4-dien-1-yl)spiro[cyclohexene-4,8'-tricyclo[9.2.2.24,7]heptadeca-2,4,9,11-tetraene]-1,7'-diamine
PubChem CID70823000
Molecular FormulaC46H54N2
Molecular Weight634.95 g/mol
Exact Mass634.43
IUPAC Name(2'E,7'R,9'E)-1-N,7-N'-di(cyclohexa-1,5-dien-1-yl)-1-N,7-N'-di(cyclohexa-2,4-dien-1-yl)spiro[cyclohexene-4,8'-tricyclo[9.2.2.24,7]heptadeca-2,4,9,11-tetraene]-1,7'-diamine
SMILESC1=CCC(N(C2=CCCC=C2)C2=CCC3(/C=C\C4=CCC(/C=C\C5=CC[C@]3(N(C3=CCCC=C3)C3C=CC=CC3)CC5)CC4)CC2)C=C1
InChIInChI=1S/C46H54N2/c1-5-13-40(14-6-1)47(41-15-7-2-8-16-41)42-30-33-45(34-31-42)32-27-38-24-21-37(22-25-38)23-26-39-28-35-46(45,36-29-39)48(43-17-9-3-10-18-43)44-19-11-4-12-20-44/h1,3,5-7,9-11,13,15-17,19-20,23-24,26-28,30,32,37,40,43H,2,4,8,12,14,18,21-22,25,29,31,33-36H2/b26-23-,32-27-/t37?,40?,43?,45?,46-/m0/s1
InChIKeyVQOXJWKCCATWLB-BCANNWJCSA-N
XLogP11.58
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.95
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2'E,7'R,9'E)-1-N,7-N'-di(cyclohexa-1,5-dien-1-yl)-1-N,7-N'-di(cyclohexa-2,4-dien-1-yl)spiro[cyclohexene-4,8'-tricyclo[9.2.2.24,7]heptadeca-2,4,9,11-tetraene]-1,7'-diamine with MolForge

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Related Compounds

1-N,6-N-bis(4,4a,5,6-tetrahydronaphthalen-1-yl)-1-N,6-N-bis[5-cyclohexa-2,4-dien-1-yl-3-(4-fluorocyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-1,4,5,8,8a,9,10,10a-octahydropyrene-1,6-diamine
CID 89017119
N-cyclohexa-1,3-dien-1-yl-7-(cyclohexen-1-yl)-7-cyclohex-3-en-1-yl-N-(9,9-dimethyl-1,2,3,4,4b,8a-hexahydrofluoren-2-yl)-4-fluoro-3,4,5,6,7a,8,11,11a-octahydrobenzo[g]fluoren-9-amine
CID 137504956
2-N-(1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl)-9-N-(4,4a,5,6,7,8-hexahydronaphthalen-2-yl)-2-N-(4-fluorocyclohexen-1-yl)-9-N-(4-fluorocyclohexyl)-4,14,14-trimethylpentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,6,11(16),15(19)-tetraene-2,9-diamine
CID 163784101
5,20-Dibutyl-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3,7,9,11,13,22,24,27-nonaene
CID 123486950
4-[4-[cyclohexa-2,4-dien-1-yl-(4-methylcyclohexa-1,5-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]cyclohexa-1,3-dien-1-amine
CID 58121857
1-N-[(1E)-hexa-1,5-dienyl]-4-N-hexa-1,5-dien-3-yl-4-N-(4-prop-2-enyl-4,5,6,6a,7,9b-hexahydro-3aH-phenalen-1-yl)-1-N-(2-tricyclo[9.3.1.14,8]hexadeca-1(15),4(16),5,13-tetraenyl)cyclohexa-1,3-diene-1,4-diamine
CID 59524005
N-[3-(1,2,4a,5,6,9,10,10a-octahydrophenanthren-9-yl)hex-5-en-2-yl]-N-methyl-1,7,8,8a-tetrahydronaphthalen-1-amine
CID 67951483
N-[4-[4-[3,4,4a,7,8,8a-hexahydronaphthalen-2-yl(cyclohex-3-en-1-yl)amino]cyclohex-2-en-1-yl]cyclohex-2-en-1-yl]-N-(cyclohexen-1-yl)-1,2,3,7,8,8a-hexahydronaphthalen-2-amine
CID 68261391
2-N,2-N,7-N,7-N-tetrakis(prop-2-enyl)-1,3a,4,5,8,10-hexahydropyrene-2,7-diamine
CID 70573930
N-cyclohexa-1,5-dien-1-yl-N-cyclohexa-2,4-dien-1-yl-4-[10-[4-[cyclohexa-1,5-dien-1-yl(cyclohexa-2,4-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-amine
CID 70823103
9-N,10-N-di(cyclohexa-1,5-dien-1-yl)-9-N,10-N,2,6-tetra(cyclohexa-2,4-dien-1-yl)-2,3-dihydroanthracene-9,10-diamine
CID 70836897
6-N,12-N-bis(4-tert-butylcyclohexa-1,5-dien-1-yl)-6-N,12-N-di(cyclohexa-2,4-dien-1-yl)-4a,4b,5,12a-tetrahydrochrysene-6,12-diamine
CID 70836938

Frequently Asked Questions

What is the IUPAC name of (2'E,7'R,9'E)-1-N,7-N'-di(cyclohexa-1,5-dien-1-yl)-1-N,7-N'-di(cyclohexa-2,4-dien-1-yl)spiro[cyclohexene-4,8'-tricyclo[9.2.2.24,7]heptadeca-2,4,9,11-tetraene]-1,7'-diamine?
The IUPAC name of (2'E,7'R,9'E)-1-N,7-N'-di(cyclohexa-1,5-dien-1-yl)-1-N,7-N'-di(cyclohexa-2,4-dien-1-yl)spiro[cyclohexene-4,8'-tricyclo[9.2.2.24,7]heptadeca-2,4,9,11-tetraene]-1,7'-diamine (CID 70823000) is (2'E,7'R,9'E)-1-N,7-N'-di(cyclohexa-1,5-dien-1-yl)-1-N,7-N'-di(cyclohexa-2,4-dien-1-yl)spiro[cyclohexene-4,8'-tricyclo[9.2.2.24,7]heptadeca-2,4,9,11-tetraene]-1,7'-diamine.
What is the SMILES notation for (2'E,7'R,9'E)-1-N,7-N'-di(cyclohexa-1,5-dien-1-yl)-1-N,7-N'-di(cyclohexa-2,4-dien-1-yl)spiro[cyclohexene-4,8'-tricyclo[9.2.2.24,7]heptadeca-2,4,9,11-tetraene]-1,7'-diamine?
The canonical SMILES for (2'E,7'R,9'E)-1-N,7-N'-di(cyclohexa-1,5-dien-1-yl)-1-N,7-N'-di(cyclohexa-2,4-dien-1-yl)spiro[cyclohexene-4,8'-tricyclo[9.2.2.24,7]heptadeca-2,4,9,11-tetraene]-1,7'-diamine is C1=CCC(N(C2=CCCC=C2)C2=CCC3(/C=C\C4=CCC(/C=C\C5=CC[C@]3(N(C3=CCCC=C3)C3C=CC=CC3)CC5)CC4)CC2)C=C1.
What is the InChIKey of (2'E,7'R,9'E)-1-N,7-N'-di(cyclohexa-1,5-dien-1-yl)-1-N,7-N'-di(cyclohexa-2,4-dien-1-yl)spiro[cyclohexene-4,8'-tricyclo[9.2.2.24,7]heptadeca-2,4,9,11-tetraene]-1,7'-diamine?
The InChIKey is VQOXJWKCCATWLB-BCANNWJCSA-N. The full InChI is InChI=1S/C46H54N2/c1-5-13-40(14-6-1)47(41-15-7-2-8-16-41)42-30-33-45(34-31-42)32-27-38-24-21-37(22-25-38)23-26-39-28-35-46(45,36-29-39)48(43-17-9-3-10-18-43)44-19-11-4-12-20-44/h1,3,5-7,9-11,13,15-17,19-20,23-24,26-28,30,32,37,40,43H,2,4,8,12,14,18,21-22,25,29,31,33-36H2/b26-23-,32-27-/t37?,40?,43?,45?,46-/m0/s1.
What are the key properties of (2'E,7'R,9'E)-1-N,7-N'-di(cyclohexa-1,5-dien-1-yl)-1-N,7-N'-di(cyclohexa-2,4-dien-1-yl)spiro[cyclohexene-4,8'-tricyclo[9.2.2.24,7]heptadeca-2,4,9,11-tetraene]-1,7'-diamine?
(2'E,7'R,9'E)-1-N,7-N'-di(cyclohexa-1,5-dien-1-yl)-1-N,7-N'-di(cyclohexa-2,4-dien-1-yl)spiro[cyclohexene-4,8'-tricyclo[9.2.2.24,7]heptadeca-2,4,9,11-tetraene]-1,7'-diamine has a molecular weight of 634.95 g/mol, XLogP of 11.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2'E,7'R,9'E)-1-N,7-N'-di(cyclohexa-1,5-dien-1-yl)-1-N,7-N'-di(cyclohexa-2,4-dien-1-yl)spiro[cyclohexene-4,8'-tricyclo[9.2.2.24,7]heptadeca-2,4,9,11-tetraene]-1,7'-diamine is sourced from PubChem (CID 70823000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).