14,20,20,23,23-pentamethyl-11-phenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,27-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.017,26.019,24]octacosa-2(10),3,5,7,12,14,16(28),17,19(24),25-decaene

C49H51BN2S — CID 174123083

About 14,20,20,23,23-pentamethyl-11-phenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,27-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.017,26.019,24]octacosa-2(10),3,5,7,12,14,16(28),17,19(24),25-decaene

14,20,20,23,23-pentamethyl-11-phenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,27-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.017,26.019,24]octacosa-2(10),3,5,7,12,14,16(28),17,19(24),25-decaene (PubChem CID 174123083) has the molecular formula C49H51BN2S and a molecular weight of 710.84 g/mol. Its IUPAC name is 14,20,20,23,23-pentamethyl-11-phenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,27-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.017,26.019,24]octacosa-2(10),3,5,7,12,14,16(28),17,19(24),25-decaene.

Molecular Properties

• Compound Name: 14,20,20,23,23-pentamethyl-11-phenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,27-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.017,26.019,24]octacosa-2(10),3,5,7,12,14,16(28),17,19(24),25-decaene
• PubChem CID: 174123083
• Molecular Formula: C49H51BN2S
• Molecular Weight: 710.84 g/mol
• Exact Mass: 710.39
• IUPAC Name: 14,20,20,23,23-pentamethyl-11-phenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,27-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.017,26.019,24]octacosa-2(10),3,5,7,12,14,16(28),17,19(24),25-decaene
• SMILES: Cc1cc2c3c(c1)N(c1ccccc1)c1sc4ccccc4c1B3N(c1ccc3c(c1)C(C)(C)CCC3(C)C)c1cc3c(cc1-2)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C49H51BN2S/c1-30-25-35-34-28-38-39(49(8,9)24-23-48(38,6)7)29-40(34)52(32-19-20-36-37(27-32)47(4,5)22-21-46(36,2)3)50-43(35)41(26-30)51(31-15-11-10-12-16-31)45-44(50)33-17-13-14-18-42(33)53-45/h10-20,25-29H,21-24H2,1-9H3
• InChIKey: FCVBGIFMNLAKMB-UHFFFAOYSA-N
• XLogP: 12.62
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.84
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14,20,20,23,23-pentamethyl-11-phenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,27-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.017,26.019,24]octacosa-2(10),3,5,7,12,14,16(28),17,19(24),25-decaene?

The IUPAC name of 14,20,20,23,23-pentamethyl-11-phenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,27-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.017,26.019,24]octacosa-2(10),3,5,7,12,14,16(28),17,19(24),25-decaene (CID 174123083) is 14,20,20,23,23-pentamethyl-11-phenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,27-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.017,26.019,24]octacosa-2(10),3,5,7,12,14,16(28),17,19(24),25-decaene.

What is the SMILES notation for 14,20,20,23,23-pentamethyl-11-phenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,27-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.017,26.019,24]octacosa-2(10),3,5,7,12,14,16(28),17,19(24),25-decaene?

The canonical SMILES for 14,20,20,23,23-pentamethyl-11-phenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,27-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.017,26.019,24]octacosa-2(10),3,5,7,12,14,16(28),17,19(24),25-decaene is Cc1cc2c3c(c1)N(c1ccccc1)c1sc4ccccc4c1B3N(c1ccc3c(c1)C(C)(C)CCC3(C)C)c1cc3c(cc1-2)C(C)(C)CCC3(C)C.

What is the InChIKey of 14,20,20,23,23-pentamethyl-11-phenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,27-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.017,26.019,24]octacosa-2(10),3,5,7,12,14,16(28),17,19(24),25-decaene?

The InChIKey is FCVBGIFMNLAKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H51BN2S/c1-30-25-35-34-28-38-39(49(8,9)24-23-48(38,6)7)29-40(34)52(32-19-20-36-37(27-32)47(4,5)22-21-46(36,2)3)50-43(35)41(26-30)51(31-15-11-10-12-16-31)45-44(50)33-17-13-14-18-42(33)53-45/h10-20,25-29H,21-24H2,1-9H3.

What are the key properties of 14,20,20,23,23-pentamethyl-11-phenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,27-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.017,26.019,24]octacosa-2(10),3,5,7,12,14,16(28),17,19(24),25-decaene?

14,20,20,23,23-pentamethyl-11-phenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,27-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.017,26.019,24]octacosa-2(10),3,5,7,12,14,16(28),17,19(24),25-decaene has a molecular weight of 710.84 g/mol, XLogP of 12.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14,20,20,23,23-pentamethyl-11-phenyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-9-thia-11,27-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.017,26.019,24]octacosa-2(10),3,5,7,12,14,16(28),17,19(24),25-decaene is sourced from PubChem (CID 174123083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).