N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-N-phenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13,15,17,20(24),21-undecaen-5-amine

C40H29NO2 — CID 118027605

IUPACN-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-N-phenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13,15,17,20(24),21-undecaen-5-amine
SMILESC1=CCC(C2=CCC(N(c3ccccc3)c3ccc4c(c3)Oc3ccc5c6c(ccc-4c36)Oc3ccccc3-5)C=C2)C=C1
InChIInChI=1S/C40H29NO2/c1-3-9-26(10-4-1)27-15-17-29(18-16-27)41(28-11-5-2-6-12-28)30-19-20-32-34-22-23-36-39-33(31-13-7-8-14-35(31)42-36)21-24-37(40(34)39)43-38(32)25-30/h1-9,11-17,19-26,29H,10,18H2
InChIKeyXWWBPZSABVQSIV-UHFFFAOYSA-N
MW555.68 g/mol
LogP10.91
Rot. Bonds4

About N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-N-phenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13,15,17,20(24),21-undecaen-5-amine

N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-N-phenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13,15,17,20(24),21-undecaen-5-amine (PubChem CID 118027605) has the molecular formula C40H29NO2 and a molecular weight of 555.68 g/mol. Its IUPAC name is N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-N-phenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13,15,17,20(24),21-undecaen-5-amine.

Molecular Properties

Compound NameN-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-N-phenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13,15,17,20(24),21-undecaen-5-amine
PubChem CID118027605
Molecular FormulaC40H29NO2
Molecular Weight555.68 g/mol
Exact Mass555.22
IUPAC NameN-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-N-phenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13,15,17,20(24),21-undecaen-5-amine
SMILESC1=CCC(C2=CCC(N(c3ccccc3)c3ccc4c(c3)Oc3ccc5c6c(ccc-4c36)Oc3ccccc3-5)C=C2)C=C1
InChIInChI=1S/C40H29NO2/c1-3-9-26(10-4-1)27-15-17-29(18-16-27)41(28-11-5-2-6-12-28)30-19-20-32-34-22-23-36-39-33(31-13-7-8-14-35(31)42-36)21-24-37(40(34)39)43-38(32)25-30/h1-9,11-17,19-26,29H,10,18H2
InChIKeyXWWBPZSABVQSIV-UHFFFAOYSA-N
XLogP10.91
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.68
LogP ≤ 510.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-N-phenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13,15,17,20(24),21-undecaen-5-amine with MolForge

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Related Compounds

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CID 168855472

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-N-phenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13,15,17,20(24),21-undecaen-5-amine?
The IUPAC name of N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-N-phenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13,15,17,20(24),21-undecaen-5-amine (CID 118027605) is N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-N-phenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13,15,17,20(24),21-undecaen-5-amine.
What is the SMILES notation for N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-N-phenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13,15,17,20(24),21-undecaen-5-amine?
The canonical SMILES for N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-N-phenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13,15,17,20(24),21-undecaen-5-amine is C1=CCC(C2=CCC(N(c3ccccc3)c3ccc4c(c3)Oc3ccc5c6c(ccc-4c36)Oc3ccccc3-5)C=C2)C=C1.
What is the InChIKey of N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-N-phenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13,15,17,20(24),21-undecaen-5-amine?
The InChIKey is XWWBPZSABVQSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29NO2/c1-3-9-26(10-4-1)27-15-17-29(18-16-27)41(28-11-5-2-6-12-28)30-19-20-32-34-22-23-36-39-33(31-13-7-8-14-35(31)42-36)21-24-37(40(34)39)43-38(32)25-30/h1-9,11-17,19-26,29H,10,18H2.
What are the key properties of N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-N-phenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13,15,17,20(24),21-undecaen-5-amine?
N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-N-phenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13,15,17,20(24),21-undecaen-5-amine has a molecular weight of 555.68 g/mol, XLogP of 10.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclohexa-2,4-dien-1-ylcyclohexa-2,4-dien-1-yl)-N-phenyl-8,19-dioxahexacyclo[10.10.2.02,7.09,23.013,18.020,24]tetracosa-1(23),2(7),3,5,9,11,13,15,17,20(24),21-undecaen-5-amine is sourced from PubChem (CID 118027605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).