5-(3,3,7b-trimethyl-1a,2-dihydro-1H-cyclopropa[a]naphthalen-6-yl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,14-dioxa-6,10,12,16-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C42H41BN4O2 — CID 174332009

About 5-(3,3,7b-trimethyl-1a,2-dihydro-1H-cyclopropa[a]naphthalen-6-yl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,14-dioxa-6,10,12,16-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

5-(3,3,7b-trimethyl-1a,2-dihydro-1H-cyclopropa[a]naphthalen-6-yl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,14-dioxa-6,10,12,16-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 174332009) has the molecular formula C42H41BN4O2 and a molecular weight of 644.63 g/mol. Its IUPAC name is 5-(3,3,7b-trimethyl-1a,2-dihydro-1H-cyclopropa[a]naphthalen-6-yl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,14-dioxa-6,10,12,16-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 5-(3,3,7b-trimethyl-1a,2-dihydro-1H-cyclopropa[a]naphthalen-6-yl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,14-dioxa-6,10,12,16-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 174332009
• Molecular Formula: C42H41BN4O2
• Molecular Weight: 644.63 g/mol
• Exact Mass: 644.33
• IUPAC Name: 5-(3,3,7b-trimethyl-1a,2-dihydro-1H-cyclopropa[a]naphthalen-6-yl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,14-dioxa-6,10,12,16-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: CC1(C)CCC(C)(C)c2cc(-c3ccc4c(n3)Oc3ncnc5c3B4c3ccc(-c4ccc6c(c4)C4(C)CC4CC6(C)C)nc3O5)ccc21
• InChI: InChI=1S/C42H41BN4O2/c1-39(2)16-17-40(3,4)28-18-23(8-10-26(28)39)32-14-12-30-35(46-32)48-37-34-38(45-22-44-37)49-36-31(43(30)34)13-15-33(47-36)24-9-11-27-29(19-24)42(7)21-25(42)20-41(27,5)6/h8-15,18-19,22,25H,16-17,20-21H2,1-7H3
• InChIKey: YVEWKCWMIBZTSE-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 70.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.63
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3,3,7b-trimethyl-1a,2-dihydro-1H-cyclopropa[a]naphthalen-6-yl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,14-dioxa-6,10,12,16-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 5-(3,3,7b-trimethyl-1a,2-dihydro-1H-cyclopropa[a]naphthalen-6-yl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,14-dioxa-6,10,12,16-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 174332009) is 5-(3,3,7b-trimethyl-1a,2-dihydro-1H-cyclopropa[a]naphthalen-6-yl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,14-dioxa-6,10,12,16-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 5-(3,3,7b-trimethyl-1a,2-dihydro-1H-cyclopropa[a]naphthalen-6-yl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,14-dioxa-6,10,12,16-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 5-(3,3,7b-trimethyl-1a,2-dihydro-1H-cyclopropa[a]naphthalen-6-yl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,14-dioxa-6,10,12,16-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CC1(C)CCC(C)(C)c2cc(-c3ccc4c(n3)Oc3ncnc5c3B4c3ccc(-c4ccc6c(c4)C4(C)CC4CC6(C)C)nc3O5)ccc21.

What is the InChIKey of 5-(3,3,7b-trimethyl-1a,2-dihydro-1H-cyclopropa[a]naphthalen-6-yl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,14-dioxa-6,10,12,16-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is YVEWKCWMIBZTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41BN4O2/c1-39(2)16-17-40(3,4)28-18-23(8-10-26(28)39)32-14-12-30-35(46-32)48-37-34-38(45-22-44-37)49-36-31(43(30)34)13-15-33(47-36)24-9-11-27-29(19-24)42(7)21-25(42)20-41(27,5)6/h8-15,18-19,22,25H,16-17,20-21H2,1-7H3.

What are the key properties of 5-(3,3,7b-trimethyl-1a,2-dihydro-1H-cyclopropa[a]naphthalen-6-yl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,14-dioxa-6,10,12,16-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

5-(3,3,7b-trimethyl-1a,2-dihydro-1H-cyclopropa[a]naphthalen-6-yl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,14-dioxa-6,10,12,16-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 644.63 g/mol, XLogP of 7.64, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,3,7b-trimethyl-1a,2-dihydro-1H-cyclopropa[a]naphthalen-6-yl)-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-8,14-dioxa-6,10,12,16-tetraza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 174332009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).