N-cyclohexa-2,4-dien-1-yl-N-(3-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-20-amine

C38H27NS — CID 144658897

IUPACN-cyclohexa-2,4-dien-1-yl-N-(3-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-20-amine
SMILESC1=CCC(N(c2cccc(-c3ccccc3)c2)c2cc3c4cc5ccccc5cc4sc3c3ccccc23)C=C1
InChIInChI=1S/C38H27NS/c1-3-12-26(13-4-1)27-16-11-19-31(22-27)39(30-17-5-2-6-18-30)36-25-35-34-23-28-14-7-8-15-29(28)24-37(34)40-38(35)33-21-10-9-20-32(33)36/h1-17,19-25,30H,18H2
InChIKeyRUFMQGQAFUJNIY-UHFFFAOYSA-N
MW529.71 g/mol
LogP11.05
Rot. Bonds4

About N-cyclohexa-2,4-dien-1-yl-N-(3-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-20-amine

N-cyclohexa-2,4-dien-1-yl-N-(3-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-20-amine (PubChem CID 144658897) has the molecular formula C38H27NS and a molecular weight of 529.71 g/mol. Its IUPAC name is N-cyclohexa-2,4-dien-1-yl-N-(3-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-20-amine.

Molecular Properties

Compound NameN-cyclohexa-2,4-dien-1-yl-N-(3-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-20-amine
PubChem CID144658897
Molecular FormulaC38H27NS
Molecular Weight529.71 g/mol
Exact Mass529.19
IUPAC NameN-cyclohexa-2,4-dien-1-yl-N-(3-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-20-amine
SMILESC1=CCC(N(c2cccc(-c3ccccc3)c2)c2cc3c4cc5ccccc5cc4sc3c3ccccc23)C=C1
InChIInChI=1S/C38H27NS/c1-3-12-26(13-4-1)27-16-11-19-31(22-27)39(30-17-5-2-6-18-30)36-25-35-34-23-28-14-7-8-15-29(28)24-37(34)40-38(35)33-21-10-9-20-32(33)36/h1-17,19-25,30H,18H2
InChIKeyRUFMQGQAFUJNIY-UHFFFAOYSA-N
XLogP11.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.71
LogP ≤ 511.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-cyclohexa-2,4-dien-1-yl-N-(3-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-20-amine with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-2,4-dien-1-yl-N-(3-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-20-amine?
The IUPAC name of N-cyclohexa-2,4-dien-1-yl-N-(3-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-20-amine (CID 144658897) is N-cyclohexa-2,4-dien-1-yl-N-(3-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-20-amine.
What is the SMILES notation for N-cyclohexa-2,4-dien-1-yl-N-(3-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-20-amine?
The canonical SMILES for N-cyclohexa-2,4-dien-1-yl-N-(3-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-20-amine is C1=CCC(N(c2cccc(-c3ccccc3)c2)c2cc3c4cc5ccccc5cc4sc3c3ccccc23)C=C1.
What is the InChIKey of N-cyclohexa-2,4-dien-1-yl-N-(3-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-20-amine?
The InChIKey is RUFMQGQAFUJNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27NS/c1-3-12-26(13-4-1)27-16-11-19-31(22-27)39(30-17-5-2-6-18-30)36-25-35-34-23-28-14-7-8-15-29(28)24-37(34)40-38(35)33-21-10-9-20-32(33)36/h1-17,19-25,30H,18H2.
What are the key properties of N-cyclohexa-2,4-dien-1-yl-N-(3-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-20-amine?
N-cyclohexa-2,4-dien-1-yl-N-(3-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-20-amine has a molecular weight of 529.71 g/mol, XLogP of 11.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-2,4-dien-1-yl-N-(3-phenylphenyl)-12-thiapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaen-20-amine is sourced from PubChem (CID 144658897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).