N-cyclohexa-2,4-dien-1-ylpentacyclo[20.5.0.02,7.09,14.015,20]heptacosa-1(22),2(7),9(14),12,18-pentaen-18-amine

C33H43N — CID 139470391

IUPACN-cyclohexa-2,4-dien-1-ylpentacyclo[20.5.0.02,7.09,14.015,20]heptacosa-1(22),2(7),9(14),12,18-pentaen-18-amine
SMILESC1=CCC(NC2=CC3CC4=C(CCCCC4)C4=C(CCCC4)CC4=C(C=CCC4)C3CC2)C=C1
InChIInChI=1S/C33H43N/c1-3-11-26-22-27-23-29(34-28-14-4-2-5-15-28)19-20-33(27)32-18-10-8-13-25(32)21-24-12-7-9-17-31(24)30(26)16-6-1/h2,4-5,10,14,18,23,27-28,33-34H,1,3,6-9,11-13,15-17,19-22H2
InChIKeyYINNZGPJAIUGEH-UHFFFAOYSA-N
MW453.71 g/mol
LogP8.94
Rot. Bonds2

About N-cyclohexa-2,4-dien-1-ylpentacyclo[20.5.0.02,7.09,14.015,20]heptacosa-1(22),2(7),9(14),12,18-pentaen-18-amine

N-cyclohexa-2,4-dien-1-ylpentacyclo[20.5.0.02,7.09,14.015,20]heptacosa-1(22),2(7),9(14),12,18-pentaen-18-amine (PubChem CID 139470391) has the molecular formula C33H43N and a molecular weight of 453.71 g/mol. Its IUPAC name is N-cyclohexa-2,4-dien-1-ylpentacyclo[20.5.0.02,7.09,14.015,20]heptacosa-1(22),2(7),9(14),12,18-pentaen-18-amine.

Molecular Properties

Compound NameN-cyclohexa-2,4-dien-1-ylpentacyclo[20.5.0.02,7.09,14.015,20]heptacosa-1(22),2(7),9(14),12,18-pentaen-18-amine
PubChem CID139470391
Molecular FormulaC33H43N
Molecular Weight453.71 g/mol
Exact Mass453.34
IUPAC NameN-cyclohexa-2,4-dien-1-ylpentacyclo[20.5.0.02,7.09,14.015,20]heptacosa-1(22),2(7),9(14),12,18-pentaen-18-amine
SMILESC1=CCC(NC2=CC3CC4=C(CCCCC4)C4=C(CCCC4)CC4=C(C=CCC4)C3CC2)C=C1
InChIInChI=1S/C33H43N/c1-3-11-26-22-27-23-29(34-28-14-4-2-5-15-28)19-20-33(27)32-18-10-8-13-25(32)21-24-12-7-9-17-31(24)30(26)16-6-1/h2,4-5,10,14,18,23,27-28,33-34H,1,3,6-9,11-13,15-17,19-22H2
InChIKeyYINNZGPJAIUGEH-UHFFFAOYSA-N
XLogP8.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.71
LogP ≤ 58.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze N-cyclohexa-2,4-dien-1-ylpentacyclo[20.5.0.02,7.09,14.015,20]heptacosa-1(22),2(7),9(14),12,18-pentaen-18-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-2,4-dien-1-ylpentacyclo[20.5.0.02,7.09,14.015,20]heptacosa-1(22),2(7),9(14),12,18-pentaen-18-amine?
The IUPAC name of N-cyclohexa-2,4-dien-1-ylpentacyclo[20.5.0.02,7.09,14.015,20]heptacosa-1(22),2(7),9(14),12,18-pentaen-18-amine (CID 139470391) is N-cyclohexa-2,4-dien-1-ylpentacyclo[20.5.0.02,7.09,14.015,20]heptacosa-1(22),2(7),9(14),12,18-pentaen-18-amine.
What is the SMILES notation for N-cyclohexa-2,4-dien-1-ylpentacyclo[20.5.0.02,7.09,14.015,20]heptacosa-1(22),2(7),9(14),12,18-pentaen-18-amine?
The canonical SMILES for N-cyclohexa-2,4-dien-1-ylpentacyclo[20.5.0.02,7.09,14.015,20]heptacosa-1(22),2(7),9(14),12,18-pentaen-18-amine is C1=CCC(NC2=CC3CC4=C(CCCCC4)C4=C(CCCC4)CC4=C(C=CCC4)C3CC2)C=C1.
What is the InChIKey of N-cyclohexa-2,4-dien-1-ylpentacyclo[20.5.0.02,7.09,14.015,20]heptacosa-1(22),2(7),9(14),12,18-pentaen-18-amine?
The InChIKey is YINNZGPJAIUGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N/c1-3-11-26-22-27-23-29(34-28-14-4-2-5-15-28)19-20-33(27)32-18-10-8-13-25(32)21-24-12-7-9-17-31(24)30(26)16-6-1/h2,4-5,10,14,18,23,27-28,33-34H,1,3,6-9,11-13,15-17,19-22H2.
What are the key properties of N-cyclohexa-2,4-dien-1-ylpentacyclo[20.5.0.02,7.09,14.015,20]heptacosa-1(22),2(7),9(14),12,18-pentaen-18-amine?
N-cyclohexa-2,4-dien-1-ylpentacyclo[20.5.0.02,7.09,14.015,20]heptacosa-1(22),2(7),9(14),12,18-pentaen-18-amine has a molecular weight of 453.71 g/mol, XLogP of 8.94, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-2,4-dien-1-ylpentacyclo[20.5.0.02,7.09,14.015,20]heptacosa-1(22),2(7),9(14),12,18-pentaen-18-amine is sourced from PubChem (CID 139470391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).