N,N-bis(4-methylphenyl)hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaen-8-amine

C38H27N — CID 20733629

IUPACN,N-bis(4-methylphenyl)hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaen-8-amine
SMILESCc1ccc(N(c2ccc(C)cc2)c2c3ccccc3c3c4cccc5cccc(c6cccc2c63)c54)cc1
InChIInChI=1S/C38H27N/c1-24-16-20-27(21-17-24)39(28-22-18-25(2)19-23-28)38-32-11-4-3-10-31(32)36-33-14-6-9-26-8-5-12-29(35(26)33)30-13-7-15-34(38)37(30)36/h3-23H,1-2H3
InChIKeyFLRIBPUIERUPAJ-UHFFFAOYSA-N
MW497.64 g/mol
LogP10.98
Rot. Bonds3

About N,N-bis(4-methylphenyl)hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaen-8-amine

N,N-bis(4-methylphenyl)hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaen-8-amine (PubChem CID 20733629) has the molecular formula C38H27N and a molecular weight of 497.64 g/mol. Its IUPAC name is N,N-bis(4-methylphenyl)hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaen-8-amine.

Molecular Properties

Compound NameN,N-bis(4-methylphenyl)hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaen-8-amine
PubChem CID20733629
Molecular FormulaC38H27N
Molecular Weight497.64 g/mol
Exact Mass497.21
IUPAC NameN,N-bis(4-methylphenyl)hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaen-8-amine
SMILESCc1ccc(N(c2ccc(C)cc2)c2c3ccccc3c3c4cccc5cccc(c6cccc2c63)c54)cc1
InChIInChI=1S/C38H27N/c1-24-16-20-27(21-17-24)39(28-22-18-25(2)19-23-28)38-32-11-4-3-10-31(32)36-33-14-6-9-26-8-5-12-29(35(26)33)30-13-7-15-34(38)37(30)36/h3-23H,1-2H3
InChIKeyFLRIBPUIERUPAJ-UHFFFAOYSA-N
XLogP10.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N,N-bis(4-methylphenyl)hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaen-8-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-methylphenyl)hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaen-8-amine?
The IUPAC name of N,N-bis(4-methylphenyl)hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaen-8-amine (CID 20733629) is N,N-bis(4-methylphenyl)hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaen-8-amine.
What is the SMILES notation for N,N-bis(4-methylphenyl)hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaen-8-amine?
The canonical SMILES for N,N-bis(4-methylphenyl)hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaen-8-amine is Cc1ccc(N(c2ccc(C)cc2)c2c3ccccc3c3c4cccc5cccc(c6cccc2c63)c54)cc1.
What is the InChIKey of N,N-bis(4-methylphenyl)hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaen-8-amine?
The InChIKey is FLRIBPUIERUPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27N/c1-24-16-20-27(21-17-24)39(28-22-18-25(2)19-23-28)38-32-11-4-3-10-31(32)36-33-14-6-9-26-8-5-12-29(35(26)33)30-13-7-15-34(38)37(30)36/h3-23H,1-2H3.
What are the key properties of N,N-bis(4-methylphenyl)hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaen-8-amine?
N,N-bis(4-methylphenyl)hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaen-8-amine has a molecular weight of 497.64 g/mol, XLogP of 10.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-methylphenyl)hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaen-8-amine is sourced from PubChem (CID 20733629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).