12-(3-benzylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene

C33H25N — CID 145051758

IUPAC12-(3-benzylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene
SMILESc1ccc(Cc2cccc(-n3c4c(c5c6ccccc6ccc53)-c3ccccc3CC4)c2)cc1
InChIInChI=1S/C33H25N/c1-2-9-23(10-3-1)21-24-11-8-14-27(22-24)34-30-19-17-25-12-4-6-15-28(25)32(30)33-29-16-7-5-13-26(29)18-20-31(33)34/h1-17,19,22H,18,20-21H2
InChIKeyBHYXJRUWLMLHLQ-UHFFFAOYSA-N
MW435.57 g/mol
LogP8.14
Rot. Bonds3

About 12-(3-benzylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene

12-(3-benzylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene (PubChem CID 145051758) has the molecular formula C33H25N and a molecular weight of 435.57 g/mol. Its IUPAC name is 12-(3-benzylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene.

Molecular Properties

Compound Name12-(3-benzylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene
PubChem CID145051758
Molecular FormulaC33H25N
Molecular Weight435.57 g/mol
Exact Mass435.20
IUPAC Name12-(3-benzylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene
SMILESc1ccc(Cc2cccc(-n3c4c(c5c6ccccc6ccc53)-c3ccccc3CC4)c2)cc1
InChIInChI=1S/C33H25N/c1-2-9-23(10-3-1)21-24-11-8-14-27(22-24)34-30-19-17-25-12-4-6-15-28(25)32(30)33-29-16-7-5-13-26(29)18-20-31(33)34/h1-17,19,22H,18,20-21H2
InChIKeyBHYXJRUWLMLHLQ-UHFFFAOYSA-N
XLogP8.14
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 12-(3-benzylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(3-benzylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene?
The IUPAC name of 12-(3-benzylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene (CID 145051758) is 12-(3-benzylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene.
What is the SMILES notation for 12-(3-benzylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene?
The canonical SMILES for 12-(3-benzylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene is c1ccc(Cc2cccc(-n3c4c(c5c6ccccc6ccc53)-c3ccccc3CC4)c2)cc1.
What is the InChIKey of 12-(3-benzylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene?
The InChIKey is BHYXJRUWLMLHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N/c1-2-9-23(10-3-1)21-24-11-8-14-27(22-24)34-30-19-17-25-12-4-6-15-28(25)32(30)33-29-16-7-5-13-26(29)18-20-31(33)34/h1-17,19,22H,18,20-21H2.
What are the key properties of 12-(3-benzylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene?
12-(3-benzylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene has a molecular weight of 435.57 g/mol, XLogP of 8.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3-benzylphenyl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,16,18,20-nonaene is sourced from PubChem (CID 145051758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).