1-N-[4-[2-[4-[4-(1-azatricyclo[7.3.1.05,13]trideca-5(13),6-dien-7-yl)-1-cyclohexa-2,4-dien-1-ylbutan-2-yl]cyclohexa-1,5-dien-1-yl]-1,2-di(cyclohexa-2,4-dien-1-yl)ethyl]cyclohexa-2,4-dien-1-yl]-4-N-cyclohexa-1,5-dien-1-yl-1-N,4-N-di(cyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene-1,4-diamine

C72H85N3 — CID 123466414

IUPAC1-N-[4-[2-[4-[4-(1-azatricyclo[7.3.1.05,13]trideca-5(13),6-dien-7-yl)-1-cyclohexa-2,4-dien-1-ylbutan-2-yl]cyclohexa-1,5-dien-1-yl]-1,2-di(cyclohexa-2,4-dien-1-yl)ethyl]cyclohexa-2,4-dien-1-yl]-4-N-cyclohexa-1,5-dien-1-yl-1-N,4-N-di(cyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene-1,4-diamine
SMILESC1=CCC(CC(CCC2=CC3=C4C(CCCN4CCC3)C2)C2C=CC(C(C3C=CC=CC3)C(C3=CCC(N(C4=CC=C(N(C5=CCCC=C5)C5C=CC=CC5)CC4)C4C=CC=CC4)C=C3)C3C=CC=CC3)=CC2)C=C1
InChIInChI=1S/C72H85N3/c1-7-21-54(22-8-1)51-61(36-35-55-52-62-27-19-49-73-50-20-28-63(53-55)72(62)73)56-37-39-59(40-38-56)70(57-23-9-2-10-24-57)71(58-25-11-3-12-26-58)60-41-43-67(44-42-60)75(66-33-17-6-18-34-66)69-47-45-68(46-48-69)74(64-29-13-4-14-30-64)65-31-15-5-16-32-65/h1-4,6-15,17-18,21,23,25,29,31-33,37,39-43,45,47,52,54,56-58,61,63-64,66-67,70-71H,5,16,19-20,22,24,26-28,30,34-36,38,44,46,48-51,53H2
InChIKeyIRPUXBRAHVHMEV-UHFFFAOYSA-N
MW992.49 g/mol
LogP17.42
Rot. Bonds17

About 1-N-[4-[2-[4-[4-(1-azatricyclo[7.3.1.05,13]trideca-5(13),6-dien-7-yl)-1-cyclohexa-2,4-dien-1-ylbutan-2-yl]cyclohexa-1,5-dien-1-yl]-1,2-di(cyclohexa-2,4-dien-1-yl)ethyl]cyclohexa-2,4-dien-1-yl]-4-N-cyclohexa-1,5-dien-1-yl-1-N,4-N-di(cyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene-1,4-diamine

1-N-[4-[2-[4-[4-(1-azatricyclo[7.3.1.05,13]trideca-5(13),6-dien-7-yl)-1-cyclohexa-2,4-dien-1-ylbutan-2-yl]cyclohexa-1,5-dien-1-yl]-1,2-di(cyclohexa-2,4-dien-1-yl)ethyl]cyclohexa-2,4-dien-1-yl]-4-N-cyclohexa-1,5-dien-1-yl-1-N,4-N-di(cyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene-1,4-diamine (PubChem CID 123466414) has the molecular formula C72H85N3 and a molecular weight of 992.49 g/mol. Its IUPAC name is 1-N-[4-[2-[4-[4-(1-azatricyclo[7.3.1.05,13]trideca-5(13),6-dien-7-yl)-1-cyclohexa-2,4-dien-1-ylbutan-2-yl]cyclohexa-1,5-dien-1-yl]-1,2-di(cyclohexa-2,4-dien-1-yl)ethyl]cyclohexa-2,4-dien-1-yl]-4-N-cyclohexa-1,5-dien-1-yl-1-N,4-N-di(cyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name1-N-[4-[2-[4-[4-(1-azatricyclo[7.3.1.05,13]trideca-5(13),6-dien-7-yl)-1-cyclohexa-2,4-dien-1-ylbutan-2-yl]cyclohexa-1,5-dien-1-yl]-1,2-di(cyclohexa-2,4-dien-1-yl)ethyl]cyclohexa-2,4-dien-1-yl]-4-N-cyclohexa-1,5-dien-1-yl-1-N,4-N-di(cyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene-1,4-diamine
PubChem CID123466414
Molecular FormulaC72H85N3
Molecular Weight992.49 g/mol
Exact Mass991.67
IUPAC Name1-N-[4-[2-[4-[4-(1-azatricyclo[7.3.1.05,13]trideca-5(13),6-dien-7-yl)-1-cyclohexa-2,4-dien-1-ylbutan-2-yl]cyclohexa-1,5-dien-1-yl]-1,2-di(cyclohexa-2,4-dien-1-yl)ethyl]cyclohexa-2,4-dien-1-yl]-4-N-cyclohexa-1,5-dien-1-yl-1-N,4-N-di(cyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene-1,4-diamine
SMILESC1=CCC(CC(CCC2=CC3=C4C(CCCN4CCC3)C2)C2C=CC(C(C3C=CC=CC3)C(C3=CCC(N(C4=CC=C(N(C5=CCCC=C5)C5C=CC=CC5)CC4)C4C=CC=CC4)C=C3)C3C=CC=CC3)=CC2)C=C1
InChIInChI=1S/C72H85N3/c1-7-21-54(22-8-1)51-61(36-35-55-52-62-27-19-49-73-50-20-28-63(53-55)72(62)73)56-37-39-59(40-38-56)70(57-23-9-2-10-24-57)71(58-25-11-3-12-26-58)60-41-43-67(44-42-60)75(66-33-17-6-18-34-66)69-47-45-68(46-48-69)74(64-29-13-4-14-30-64)65-31-15-5-16-32-65/h1-4,6-15,17-18,21,23,25,29,31-33,37,39-43,45,47,52,54,56-58,61,63-64,66-67,70-71H,5,16,19-20,22,24,26-28,30,34-36,38,44,46,48-51,53H2
InChIKeyIRPUXBRAHVHMEV-UHFFFAOYSA-N
XLogP17.42
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.49
LogP ≤ 517.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-N-[4-[2-[4-[4-(1-azatricyclo[7.3.1.05,13]trideca-5(13),6-dien-7-yl)-1-cyclohexa-2,4-dien-1-ylbutan-2-yl]cyclohexa-1,5-dien-1-yl]-1,2-di(cyclohexa-2,4-dien-1-yl)ethyl]cyclohexa-2,4-dien-1-yl]-4-N-cyclohexa-1,5-dien-1-yl-1-N,4-N-di(cyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[2-[4-[4-(1-azatricyclo[7.3.1.05,13]trideca-5(13),6-dien-7-yl)-1-cyclohexa-2,4-dien-1-ylbutan-2-yl]cyclohexa-1,5-dien-1-yl]-1,2-di(cyclohexa-2,4-dien-1-yl)ethyl]cyclohexa-2,4-dien-1-yl]-4-N-cyclohexa-1,5-dien-1-yl-1-N,4-N-di(cyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene-1,4-diamine?
The IUPAC name of 1-N-[4-[2-[4-[4-(1-azatricyclo[7.3.1.05,13]trideca-5(13),6-dien-7-yl)-1-cyclohexa-2,4-dien-1-ylbutan-2-yl]cyclohexa-1,5-dien-1-yl]-1,2-di(cyclohexa-2,4-dien-1-yl)ethyl]cyclohexa-2,4-dien-1-yl]-4-N-cyclohexa-1,5-dien-1-yl-1-N,4-N-di(cyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene-1,4-diamine (CID 123466414) is 1-N-[4-[2-[4-[4-(1-azatricyclo[7.3.1.05,13]trideca-5(13),6-dien-7-yl)-1-cyclohexa-2,4-dien-1-ylbutan-2-yl]cyclohexa-1,5-dien-1-yl]-1,2-di(cyclohexa-2,4-dien-1-yl)ethyl]cyclohexa-2,4-dien-1-yl]-4-N-cyclohexa-1,5-dien-1-yl-1-N,4-N-di(cyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene-1,4-diamine.
What is the SMILES notation for 1-N-[4-[2-[4-[4-(1-azatricyclo[7.3.1.05,13]trideca-5(13),6-dien-7-yl)-1-cyclohexa-2,4-dien-1-ylbutan-2-yl]cyclohexa-1,5-dien-1-yl]-1,2-di(cyclohexa-2,4-dien-1-yl)ethyl]cyclohexa-2,4-dien-1-yl]-4-N-cyclohexa-1,5-dien-1-yl-1-N,4-N-di(cyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene-1,4-diamine?
The canonical SMILES for 1-N-[4-[2-[4-[4-(1-azatricyclo[7.3.1.05,13]trideca-5(13),6-dien-7-yl)-1-cyclohexa-2,4-dien-1-ylbutan-2-yl]cyclohexa-1,5-dien-1-yl]-1,2-di(cyclohexa-2,4-dien-1-yl)ethyl]cyclohexa-2,4-dien-1-yl]-4-N-cyclohexa-1,5-dien-1-yl-1-N,4-N-di(cyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene-1,4-diamine is C1=CCC(CC(CCC2=CC3=C4C(CCCN4CCC3)C2)C2C=CC(C(C3C=CC=CC3)C(C3=CCC(N(C4=CC=C(N(C5=CCCC=C5)C5C=CC=CC5)CC4)C4C=CC=CC4)C=C3)C3C=CC=CC3)=CC2)C=C1.
What is the InChIKey of 1-N-[4-[2-[4-[4-(1-azatricyclo[7.3.1.05,13]trideca-5(13),6-dien-7-yl)-1-cyclohexa-2,4-dien-1-ylbutan-2-yl]cyclohexa-1,5-dien-1-yl]-1,2-di(cyclohexa-2,4-dien-1-yl)ethyl]cyclohexa-2,4-dien-1-yl]-4-N-cyclohexa-1,5-dien-1-yl-1-N,4-N-di(cyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene-1,4-diamine?
The InChIKey is IRPUXBRAHVHMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H85N3/c1-7-21-54(22-8-1)51-61(36-35-55-52-62-27-19-49-73-50-20-28-63(53-55)72(62)73)56-37-39-59(40-38-56)70(57-23-9-2-10-24-57)71(58-25-11-3-12-26-58)60-41-43-67(44-42-60)75(66-33-17-6-18-34-66)69-47-45-68(46-48-69)74(64-29-13-4-14-30-64)65-31-15-5-16-32-65/h1-4,6-15,17-18,21,23,25,29,31-33,37,39-43,45,47,52,54,56-58,61,63-64,66-67,70-71H,5,16,19-20,22,24,26-28,30,34-36,38,44,46,48-51,53H2.
What are the key properties of 1-N-[4-[2-[4-[4-(1-azatricyclo[7.3.1.05,13]trideca-5(13),6-dien-7-yl)-1-cyclohexa-2,4-dien-1-ylbutan-2-yl]cyclohexa-1,5-dien-1-yl]-1,2-di(cyclohexa-2,4-dien-1-yl)ethyl]cyclohexa-2,4-dien-1-yl]-4-N-cyclohexa-1,5-dien-1-yl-1-N,4-N-di(cyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene-1,4-diamine?
1-N-[4-[2-[4-[4-(1-azatricyclo[7.3.1.05,13]trideca-5(13),6-dien-7-yl)-1-cyclohexa-2,4-dien-1-ylbutan-2-yl]cyclohexa-1,5-dien-1-yl]-1,2-di(cyclohexa-2,4-dien-1-yl)ethyl]cyclohexa-2,4-dien-1-yl]-4-N-cyclohexa-1,5-dien-1-yl-1-N,4-N-di(cyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene-1,4-diamine has a molecular weight of 992.49 g/mol, XLogP of 17.42, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-[2-[4-[4-(1-azatricyclo[7.3.1.05,13]trideca-5(13),6-dien-7-yl)-1-cyclohexa-2,4-dien-1-ylbutan-2-yl]cyclohexa-1,5-dien-1-yl]-1,2-di(cyclohexa-2,4-dien-1-yl)ethyl]cyclohexa-2,4-dien-1-yl]-4-N-cyclohexa-1,5-dien-1-yl-1-N,4-N-di(cyclohexa-2,4-dien-1-yl)cyclohexa-1,3-diene-1,4-diamine is sourced from PubChem (CID 123466414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).