5-(6-chloro-4,5,7,18',20',20'-hexamethyl-3-methylidenespiro[2H-indene-1,14'-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16,18-heptaene]-7'-yl)-N-methylpent-1-en-2-amine;ethane

C46H58ClN3 — CID 164588794

About 5-(6-chloro-4,5,7,18',20',20'-hexamethyl-3-methylidenespiro[2H-indene-1,14'-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16,18-heptaene]-7'-yl)-N-methylpent-1-en-2-amine;ethane

5-(6-chloro-4,5,7,18',20',20'-hexamethyl-3-methylidenespiro[2H-indene-1,14'-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16,18-heptaene]-7'-yl)-N-methylpent-1-en-2-amine;ethane (PubChem CID 164588794) has the molecular formula C46H58ClN3 and a molecular weight of 688.44 g/mol. Its IUPAC name is 5-(6-chloro-4,5,7,18',20',20'-hexamethyl-3-methylidenespiro[2H-indene-1,14'-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16,18-heptaene]-7'-yl)-N-methylpent-1-en-2-amine;ethane.

Molecular Properties

• Compound Name: 5-(6-chloro-4,5,7,18',20',20'-hexamethyl-3-methylidenespiro[2H-indene-1,14'-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16,18-heptaene]-7'-yl)-N-methylpent-1-en-2-amine;ethane
• PubChem CID: 164588794
• Molecular Formula: C46H58ClN3
• Molecular Weight: 688.44 g/mol
• Exact Mass: 687.43
• IUPAC Name: 5-(6-chloro-4,5,7,18',20',20'-hexamethyl-3-methylidenespiro[2H-indene-1,14'-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16,18-heptaene]-7'-yl)-N-methylpent-1-en-2-amine;ethane
• SMILES: C=C(CCCN1CCCc2cc3c(cc21)Cc1c(cc2c4c1CCCN4C(C)(C)C=C2C)C31CC(=C)c2c(C)c(C)c(Cl)c(C)c21)NC.CC
• InChI: InChI=1S/C44H52ClN3.C2H6/c1-25-23-43(7,8)48-18-12-15-33-35-19-32-21-38-31(14-11-17-47(38)16-10-13-27(3)46-9)20-36(32)44(37(35)22-34(25)42(33)48)24-26(2)39-28(4)29(5)41(45)30(6)40(39)44;1-2/h20-23,46H,2-3,10-19,24H2,1,4-9H3;1-2H3
• InChIKey: GBLIAPLZLWTHOP-UHFFFAOYSA-N
• XLogP: 11.16
• TPSA: 18.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.44
LogP ≤ 5	11.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-4,5,7,18',20',20'-hexamethyl-3-methylidenespiro[2H-indene-1,14'-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16,18-heptaene]-7'-yl)-N-methylpent-1-en-2-amine;ethane?

The IUPAC name of 5-(6-chloro-4,5,7,18',20',20'-hexamethyl-3-methylidenespiro[2H-indene-1,14'-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16,18-heptaene]-7'-yl)-N-methylpent-1-en-2-amine;ethane (CID 164588794) is 5-(6-chloro-4,5,7,18',20',20'-hexamethyl-3-methylidenespiro[2H-indene-1,14'-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16,18-heptaene]-7'-yl)-N-methylpent-1-en-2-amine;ethane.

What is the SMILES notation for 5-(6-chloro-4,5,7,18',20',20'-hexamethyl-3-methylidenespiro[2H-indene-1,14'-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16,18-heptaene]-7'-yl)-N-methylpent-1-en-2-amine;ethane?

The canonical SMILES for 5-(6-chloro-4,5,7,18',20',20'-hexamethyl-3-methylidenespiro[2H-indene-1,14'-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16,18-heptaene]-7'-yl)-N-methylpent-1-en-2-amine;ethane is C=C(CCCN1CCCc2cc3c(cc21)Cc1c(cc2c4c1CCCN4C(C)(C)C=C2C)C31CC(=C)c2c(C)c(C)c(Cl)c(C)c21)NC.CC.

What is the InChIKey of 5-(6-chloro-4,5,7,18',20',20'-hexamethyl-3-methylidenespiro[2H-indene-1,14'-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16,18-heptaene]-7'-yl)-N-methylpent-1-en-2-amine;ethane?

The InChIKey is GBLIAPLZLWTHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52ClN3.C2H6/c1-25-23-43(7,8)48-18-12-15-33-35-19-32-21-38-31(14-11-17-47(38)16-10-13-27(3)46-9)20-36(32)44(37(35)22-34(25)42(33)48)24-26(2)39-28(4)29(5)41(45)30(6)40(39)44;1-2/h20-23,46H,2-3,10-19,24H2,1,4-9H3;1-2H3.

What are the key properties of 5-(6-chloro-4,5,7,18',20',20'-hexamethyl-3-methylidenespiro[2H-indene-1,14'-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16,18-heptaene]-7'-yl)-N-methylpent-1-en-2-amine;ethane?

5-(6-chloro-4,5,7,18',20',20'-hexamethyl-3-methylidenespiro[2H-indene-1,14'-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16,18-heptaene]-7'-yl)-N-methylpent-1-en-2-amine;ethane has a molecular weight of 688.44 g/mol, XLogP of 11.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(6-chloro-4,5,7,18',20',20'-hexamethyl-3-methylidenespiro[2H-indene-1,14'-7,21-diazahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16,18-heptaene]-7'-yl)-N-methylpent-1-en-2-amine;ethane is sourced from PubChem (CID 164588794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).