1-N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-N-[4-[(1Z)-buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-4-N-[4-[4-(1,2,5,6,7,8-hexahydronaphthalen-2-ylamino)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-N-(3,4,5,6-tetrahydronaphthalen-2-yl)cyclohexa-1,3-diene-1,4-diamine

C58H71N3 — CID 59524001

IUPAC1-N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-N-[4-[(1Z)-buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-4-N-[4-[4-(1,2,5,6,7,8-hexahydronaphthalen-2-ylamino)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-N-(3,4,5,6-tetrahydronaphthalen-2-yl)cyclohexa-1,3-diene-1,4-diamine
SMILESC=C/C=C\C1C=CC(N(C2=CC=C(N(C3=CCC(C4C=CC(NC5C=CC6=C(CCCC6)C5)=CC4)C=C3)C3=CC4=C(CCC=C4)CC3)CC2)C2CCC3CCCCC3C2)=CC1
InChIInChI=1S/C58H71N3/c1-2-3-10-42-17-29-53(30-18-42)60(57-33-24-44-12-5-8-15-49(44)40-57)55-35-37-56(38-36-55)61(58-34-25-45-13-6-9-16-50(45)41-58)54-31-22-47(23-32-54)46-19-26-51(27-20-46)59-52-28-21-43-11-4-7-14-48(43)39-52/h2-3,9-10,16-17,19,21-22,26-32,35,37,41-42,44,46-47,49,52,57,59H,1,4-8,11-15,18,20,23-25,33-34,36,38-40H2/b10-3-
InChIKeyAPQJZVVIXVQZHA-KMKOMSMNSA-N
MW810.23 g/mol
LogP14.75
Rot. Bonds11

About 1-N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-N-[4-[(1Z)-buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-4-N-[4-[4-(1,2,5,6,7,8-hexahydronaphthalen-2-ylamino)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-N-(3,4,5,6-tetrahydronaphthalen-2-yl)cyclohexa-1,3-diene-1,4-diamine

1-N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-N-[4-[(1Z)-buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-4-N-[4-[4-(1,2,5,6,7,8-hexahydronaphthalen-2-ylamino)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-N-(3,4,5,6-tetrahydronaphthalen-2-yl)cyclohexa-1,3-diene-1,4-diamine (PubChem CID 59524001) has the molecular formula C58H71N3 and a molecular weight of 810.23 g/mol. Its IUPAC name is 1-N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-N-[4-[(1Z)-buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-4-N-[4-[4-(1,2,5,6,7,8-hexahydronaphthalen-2-ylamino)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-N-(3,4,5,6-tetrahydronaphthalen-2-yl)cyclohexa-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name1-N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-N-[4-[(1Z)-buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-4-N-[4-[4-(1,2,5,6,7,8-hexahydronaphthalen-2-ylamino)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-N-(3,4,5,6-tetrahydronaphthalen-2-yl)cyclohexa-1,3-diene-1,4-diamine
PubChem CID59524001
Molecular FormulaC58H71N3
Molecular Weight810.23 g/mol
Exact Mass809.56
IUPAC Name1-N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-N-[4-[(1Z)-buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-4-N-[4-[4-(1,2,5,6,7,8-hexahydronaphthalen-2-ylamino)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-N-(3,4,5,6-tetrahydronaphthalen-2-yl)cyclohexa-1,3-diene-1,4-diamine
SMILESC=C/C=C\C1C=CC(N(C2=CC=C(N(C3=CCC(C4C=CC(NC5C=CC6=C(CCCC6)C5)=CC4)C=C3)C3=CC4=C(CCC=C4)CC3)CC2)C2CCC3CCCCC3C2)=CC1
InChIInChI=1S/C58H71N3/c1-2-3-10-42-17-29-53(30-18-42)60(57-33-24-44-12-5-8-15-49(44)40-57)55-35-37-56(38-36-55)61(58-34-25-45-13-6-9-16-50(45)41-58)54-31-22-47(23-32-54)46-19-26-51(27-20-46)59-52-28-21-43-11-4-7-14-48(43)39-52/h2-3,9-10,16-17,19,21-22,26-32,35,37,41-42,44,46-47,49,52,57,59H,1,4-8,11-15,18,20,23-25,33-34,36,38-40H2/b10-3-
InChIKeyAPQJZVVIXVQZHA-KMKOMSMNSA-N
XLogP14.75
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.23
LogP ≤ 514.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-N-[4-[(1Z)-buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-4-N-[4-[4-(1,2,5,6,7,8-hexahydronaphthalen-2-ylamino)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-N-(3,4,5,6-tetrahydronaphthalen-2-yl)cyclohexa-1,3-diene-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-N-[4-[(1Z)-buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-4-N-[4-[4-(1,2,5,6,7,8-hexahydronaphthalen-2-ylamino)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-N-(3,4,5,6-tetrahydronaphthalen-2-yl)cyclohexa-1,3-diene-1,4-diamine?
The IUPAC name of 1-N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-N-[4-[(1Z)-buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-4-N-[4-[4-(1,2,5,6,7,8-hexahydronaphthalen-2-ylamino)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-N-(3,4,5,6-tetrahydronaphthalen-2-yl)cyclohexa-1,3-diene-1,4-diamine (CID 59524001) is 1-N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-N-[4-[(1Z)-buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-4-N-[4-[4-(1,2,5,6,7,8-hexahydronaphthalen-2-ylamino)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-N-(3,4,5,6-tetrahydronaphthalen-2-yl)cyclohexa-1,3-diene-1,4-diamine.
What is the SMILES notation for 1-N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-N-[4-[(1Z)-buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-4-N-[4-[4-(1,2,5,6,7,8-hexahydronaphthalen-2-ylamino)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-N-(3,4,5,6-tetrahydronaphthalen-2-yl)cyclohexa-1,3-diene-1,4-diamine?
The canonical SMILES for 1-N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-N-[4-[(1Z)-buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-4-N-[4-[4-(1,2,5,6,7,8-hexahydronaphthalen-2-ylamino)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-N-(3,4,5,6-tetrahydronaphthalen-2-yl)cyclohexa-1,3-diene-1,4-diamine is C=C/C=C\C1C=CC(N(C2=CC=C(N(C3=CCC(C4C=CC(NC5C=CC6=C(CCCC6)C5)=CC4)C=C3)C3=CC4=C(CCC=C4)CC3)CC2)C2CCC3CCCCC3C2)=CC1.
What is the InChIKey of 1-N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-N-[4-[(1Z)-buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-4-N-[4-[4-(1,2,5,6,7,8-hexahydronaphthalen-2-ylamino)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-N-(3,4,5,6-tetrahydronaphthalen-2-yl)cyclohexa-1,3-diene-1,4-diamine?
The InChIKey is APQJZVVIXVQZHA-KMKOMSMNSA-N. The full InChI is InChI=1S/C58H71N3/c1-2-3-10-42-17-29-53(30-18-42)60(57-33-24-44-12-5-8-15-49(44)40-57)55-35-37-56(38-36-55)61(58-34-25-45-13-6-9-16-50(45)41-58)54-31-22-47(23-32-54)46-19-26-51(27-20-46)59-52-28-21-43-11-4-7-14-48(43)39-52/h2-3,9-10,16-17,19,21-22,26-32,35,37,41-42,44,46-47,49,52,57,59H,1,4-8,11-15,18,20,23-25,33-34,36,38-40H2/b10-3-.
What are the key properties of 1-N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-N-[4-[(1Z)-buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-4-N-[4-[4-(1,2,5,6,7,8-hexahydronaphthalen-2-ylamino)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-N-(3,4,5,6-tetrahydronaphthalen-2-yl)cyclohexa-1,3-diene-1,4-diamine?
1-N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-N-[4-[(1Z)-buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-4-N-[4-[4-(1,2,5,6,7,8-hexahydronaphthalen-2-ylamino)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-N-(3,4,5,6-tetrahydronaphthalen-2-yl)cyclohexa-1,3-diene-1,4-diamine has a molecular weight of 810.23 g/mol, XLogP of 14.75, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-N-[4-[(1Z)-buta-1,3-dienyl]cyclohexa-1,5-dien-1-yl]-4-N-[4-[4-(1,2,5,6,7,8-hexahydronaphthalen-2-ylamino)cyclohexa-2,4-dien-1-yl]cyclohexa-1,5-dien-1-yl]-4-N-(3,4,5,6-tetrahydronaphthalen-2-yl)cyclohexa-1,3-diene-1,4-diamine is sourced from PubChem (CID 59524001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).