20,25-bis(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-15-methyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,11.05,10.013,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,13,15,17(30),18,20,22(31),23(28),24,26-tetradecaene

C66H75BN2 — CID 174142102

About 20,25-bis(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-15-methyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,11.05,10.013,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,13,15,17(30),18,20,22(31),23(28),24,26-tetradecaene

20,25-bis(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-15-methyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,11.05,10.013,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,13,15,17(30),18,20,22(31),23(28),24,26-tetradecaene (PubChem CID 174142102) has the molecular formula C66H75BN2 and a molecular weight of 907.15 g/mol. Its IUPAC name is 20,25-bis(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-15-methyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,11.05,10.013,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,13,15,17(30),18,20,22(31),23(28),24,26-tetradecaene.

Molecular Properties

• Compound Name: 20,25-bis(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-15-methyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,11.05,10.013,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,13,15,17(30),18,20,22(31),23(28),24,26-tetradecaene
• PubChem CID: 174142102
• Molecular Formula: C66H75BN2
• Molecular Weight: 907.15 g/mol
• Exact Mass: 906.60
• IUPAC Name: 20,25-bis(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-15-methyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,11.05,10.013,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,13,15,17(30),18,20,22(31),23(28),24,26-tetradecaene
• SMILES: Cc1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CCC4(C)C)c1c(ccc4ccccc14)B3n1c3ccc(C45CC(C)CC(CC(C)C4)C5)cc3c3cc(C45CC(C)CC(CC(C)C4)C5)cc-2c31
• InChI: InChI=1S/C66H75BN2/c1-38-25-51-53-30-48(66-34-41(4)23-45(37-66)24-42(5)35-66)29-52-50-28-47(65-32-39(2)21-44(36-65)22-40(3)33-65)16-18-57(50)69(61(52)53)67-56-17-15-46-13-11-12-14-49(46)62(56)68(59(26-38)60(51)67)58-31-55-54(27-43(58)6)63(7,8)19-20-64(55,9)10/h11-18,25-31,39-42,44-45H,19-24,32-37H2,1-10H3
• InChIKey: IHLSJCCEXBELLQ-UHFFFAOYSA-N
• XLogP: 16.54
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.15
LogP ≤ 5	16.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20,25-bis(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-15-methyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,11.05,10.013,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,13,15,17(30),18,20,22(31),23(28),24,26-tetradecaene?

The IUPAC name of 20,25-bis(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-15-methyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,11.05,10.013,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,13,15,17(30),18,20,22(31),23(28),24,26-tetradecaene (CID 174142102) is 20,25-bis(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-15-methyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,11.05,10.013,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,13,15,17(30),18,20,22(31),23(28),24,26-tetradecaene.

What is the SMILES notation for 20,25-bis(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-15-methyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,11.05,10.013,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,13,15,17(30),18,20,22(31),23(28),24,26-tetradecaene?

The canonical SMILES for 20,25-bis(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-15-methyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,11.05,10.013,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,13,15,17(30),18,20,22(31),23(28),24,26-tetradecaene is Cc1cc2c3c(c1)N(c1cc4c(cc1C)C(C)(C)CCC4(C)C)c1c(ccc4ccccc14)B3n1c3ccc(C45CC(C)CC(CC(C)C4)C5)cc3c3cc(C45CC(C)CC(CC(C)C4)C5)cc-2c31.

What is the InChIKey of 20,25-bis(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-15-methyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,11.05,10.013,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,13,15,17(30),18,20,22(31),23(28),24,26-tetradecaene?

The InChIKey is IHLSJCCEXBELLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H75BN2/c1-38-25-51-53-30-48(66-34-41(4)23-45(37-66)24-42(5)35-66)29-52-50-28-47(65-32-39(2)21-44(36-65)22-40(3)33-65)16-18-57(50)69(61(52)53)67-56-17-15-46-13-11-12-14-49(46)62(56)68(59(26-38)60(51)67)58-31-55-54(27-43(58)6)63(7,8)19-20-64(55,9)10/h11-18,25-31,39-42,44-45H,19-24,32-37H2,1-10H3.

What are the key properties of 20,25-bis(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-15-methyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,11.05,10.013,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,13,15,17(30),18,20,22(31),23(28),24,26-tetradecaene?

20,25-bis(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-15-methyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,11.05,10.013,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,13,15,17(30),18,20,22(31),23(28),24,26-tetradecaene has a molecular weight of 907.15 g/mol, XLogP of 16.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 20,25-bis(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-15-methyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-12,29-diaza-1-boraoctacyclo[15.12.1.118,22.02,11.05,10.013,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,13,15,17(30),18,20,22(31),23(28),24,26-tetradecaene is sourced from PubChem (CID 174142102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).