7-tert-butyl-14,21,21,24,24-pentamethyl-11-(6-propan-2-ylcyclohexa-1,5-dien-1-yl)-17-(5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene

C56H69BN2O — CID 167385580

About 7-tert-butyl-14,21,21,24,24-pentamethyl-11-(6-propan-2-ylcyclohexa-1,5-dien-1-yl)-17-(5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene

7-tert-butyl-14,21,21,24,24-pentamethyl-11-(6-propan-2-ylcyclohexa-1,5-dien-1-yl)-17-(5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene (PubChem CID 167385580) has the molecular formula C56H69BN2O and a molecular weight of 796.99 g/mol. Its IUPAC name is 7-tert-butyl-14,21,21,24,24-pentamethyl-11-(6-propan-2-ylcyclohexa-1,5-dien-1-yl)-17-(5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene.

Molecular Properties

• Compound Name: 7-tert-butyl-14,21,21,24,24-pentamethyl-11-(6-propan-2-ylcyclohexa-1,5-dien-1-yl)-17-(5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene
• PubChem CID: 167385580
• Molecular Formula: C56H69BN2O
• Molecular Weight: 796.99 g/mol
• Exact Mass: 796.55
• IUPAC Name: 7-tert-butyl-14,21,21,24,24-pentamethyl-11-(6-propan-2-ylcyclohexa-1,5-dien-1-yl)-17-(5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene
• SMILES: Cc1cc2c3c(c1)N(C1=CCCC=C1C(C)C)c1c(oc4ccc(C(C)(C)C)cc14)B3c1cc3c(cc1N2C1=CC2C(C=C1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C56H69BN2O/c1-33(2)37-17-15-16-18-44(37)59-47-28-34(3)27-46-49(47)57(51-50(59)38-29-35(52(4,5)6)19-22-48(38)60-51)43-31-41-42(56(13,14)26-25-55(41,11)12)32-45(43)58(46)36-20-21-39-40(30-36)54(9,10)24-23-53(39,7)8/h17-22,27-33,39-40H,15-16,23-26H2,1-14H3
• InChIKey: UOGVBBNYTMLICJ-UHFFFAOYSA-N
• XLogP: 13.60
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.99
LogP ≤ 5	13.60
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 7-tert-butyl-14,21,21,24,24-pentamethyl-11-(6-propan-2-ylcyclohexa-1,5-dien-1-yl)-17-(5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene?

The IUPAC name of 7-tert-butyl-14,21,21,24,24-pentamethyl-11-(6-propan-2-ylcyclohexa-1,5-dien-1-yl)-17-(5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene (CID 167385580) is 7-tert-butyl-14,21,21,24,24-pentamethyl-11-(6-propan-2-ylcyclohexa-1,5-dien-1-yl)-17-(5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene.

What is the SMILES notation for 7-tert-butyl-14,21,21,24,24-pentamethyl-11-(6-propan-2-ylcyclohexa-1,5-dien-1-yl)-17-(5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene?

The canonical SMILES for 7-tert-butyl-14,21,21,24,24-pentamethyl-11-(6-propan-2-ylcyclohexa-1,5-dien-1-yl)-17-(5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene is Cc1cc2c3c(c1)N(C1=CCCC=C1C(C)C)c1c(oc4ccc(C(C)(C)C)cc14)B3c1cc3c(cc1N2C1=CC2C(C=C1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 7-tert-butyl-14,21,21,24,24-pentamethyl-11-(6-propan-2-ylcyclohexa-1,5-dien-1-yl)-17-(5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene?

The InChIKey is UOGVBBNYTMLICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H69BN2O/c1-33(2)37-17-15-16-18-44(37)59-47-28-34(3)27-46-49(47)57(51-50(59)38-29-35(52(4,5)6)19-22-48(38)60-51)43-31-41-42(56(13,14)26-25-55(41,11)12)32-45(43)58(46)36-20-21-39-40(30-36)54(9,10)24-23-53(39,7)8/h17-22,27-33,39-40H,15-16,23-26H2,1-14H3.

What are the key properties of 7-tert-butyl-14,21,21,24,24-pentamethyl-11-(6-propan-2-ylcyclohexa-1,5-dien-1-yl)-17-(5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene?

7-tert-butyl-14,21,21,24,24-pentamethyl-11-(6-propan-2-ylcyclohexa-1,5-dien-1-yl)-17-(5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene has a molecular weight of 796.99 g/mol, XLogP of 13.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-14,21,21,24,24-pentamethyl-11-(6-propan-2-ylcyclohexa-1,5-dien-1-yl)-17-(5,5,8,8-tetramethyl-4a,6,7,8a-tetrahydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene is sourced from PubChem (CID 167385580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).