(1R,12S)-15,16-dibenzyl-1,3,5,8,10,12-hexamethyl-15,16-diazapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,6,9,13-pentaene

C34H36N2 — CID 45043559

IUPAC(1R,12S)-15,16-dibenzyl-1,3,5,8,10,12-hexamethyl-15,16-diazapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,6,9,13-pentaene
SMILESCc1c2c(c(C)c3c1[C@]1(C)C=C[C@@]3(C)N1Cc1ccccc1)C1(C)C=CC2(C)N1Cc1ccccc1
InChIInChI=1S/C34H36N2/c1-23-27-29(33(5)19-17-31(27,3)35(33)21-25-13-9-7-10-14-25)24(2)30-28(23)32(4)18-20-34(30,6)36(32)22-26-15-11-8-12-16-26/h7-20H,21-22H2,1-6H3/t31-,32?,33+,34?
InChIKeyBXCLCQQOJIDXOR-DXOXEQLUSA-N
MW472.68 g/mol
LogP7.34
Rot. Bonds4

About (1R,12S)-15,16-dibenzyl-1,3,5,8,10,12-hexamethyl-15,16-diazapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,6,9,13-pentaene

(1R,12S)-15,16-dibenzyl-1,3,5,8,10,12-hexamethyl-15,16-diazapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,6,9,13-pentaene (PubChem CID 45043559) has the molecular formula C34H36N2 and a molecular weight of 472.68 g/mol. Its IUPAC name is (1R,12S)-15,16-dibenzyl-1,3,5,8,10,12-hexamethyl-15,16-diazapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,6,9,13-pentaene.

Molecular Properties

Compound Name(1R,12S)-15,16-dibenzyl-1,3,5,8,10,12-hexamethyl-15,16-diazapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,6,9,13-pentaene
PubChem CID45043559
Molecular FormulaC34H36N2
Molecular Weight472.68 g/mol
Exact Mass472.29
IUPAC Name(1R,12S)-15,16-dibenzyl-1,3,5,8,10,12-hexamethyl-15,16-diazapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,6,9,13-pentaene
SMILESCc1c2c(c(C)c3c1[C@]1(C)C=C[C@@]3(C)N1Cc1ccccc1)C1(C)C=CC2(C)N1Cc1ccccc1
InChIInChI=1S/C34H36N2/c1-23-27-29(33(5)19-17-31(27,3)35(33)21-25-13-9-7-10-14-25)24(2)30-28(23)32(4)18-20-34(30,6)36(32)22-26-15-11-8-12-16-26/h7-20H,21-22H2,1-6H3/t31-,32?,33+,34?
InChIKeyBXCLCQQOJIDXOR-DXOXEQLUSA-N
XLogP7.34
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.68
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,12S)-15,16-dibenzyl-1,3,5,8,10,12-hexamethyl-15,16-diazapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,6,9,13-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,12S)-15,16-dibenzyl-1,3,5,8,10,12-hexamethyl-15,16-diazapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,6,9,13-pentaene?
The IUPAC name of (1R,12S)-15,16-dibenzyl-1,3,5,8,10,12-hexamethyl-15,16-diazapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,6,9,13-pentaene (CID 45043559) is (1R,12S)-15,16-dibenzyl-1,3,5,8,10,12-hexamethyl-15,16-diazapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,6,9,13-pentaene.
What is the SMILES notation for (1R,12S)-15,16-dibenzyl-1,3,5,8,10,12-hexamethyl-15,16-diazapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,6,9,13-pentaene?
The canonical SMILES for (1R,12S)-15,16-dibenzyl-1,3,5,8,10,12-hexamethyl-15,16-diazapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,6,9,13-pentaene is Cc1c2c(c(C)c3c1[C@]1(C)C=C[C@@]3(C)N1Cc1ccccc1)C1(C)C=CC2(C)N1Cc1ccccc1.
What is the InChIKey of (1R,12S)-15,16-dibenzyl-1,3,5,8,10,12-hexamethyl-15,16-diazapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,6,9,13-pentaene?
The InChIKey is BXCLCQQOJIDXOR-DXOXEQLUSA-N. The full InChI is InChI=1S/C34H36N2/c1-23-27-29(33(5)19-17-31(27,3)35(33)21-25-13-9-7-10-14-25)24(2)30-28(23)32(4)18-20-34(30,6)36(32)22-26-15-11-8-12-16-26/h7-20H,21-22H2,1-6H3/t31-,32?,33+,34?.
What are the key properties of (1R,12S)-15,16-dibenzyl-1,3,5,8,10,12-hexamethyl-15,16-diazapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,6,9,13-pentaene?
(1R,12S)-15,16-dibenzyl-1,3,5,8,10,12-hexamethyl-15,16-diazapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,6,9,13-pentaene has a molecular weight of 472.68 g/mol, XLogP of 7.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S)-15,16-dibenzyl-1,3,5,8,10,12-hexamethyl-15,16-diazapentacyclo[10.2.1.15,8.02,11.04,9]hexadeca-2(11),3,6,9,13-pentaene is sourced from PubChem (CID 45043559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).