7-tert-butyl-11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenoxazin-10-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(28),13,15,18,20(25),26-decaene

C69H74BN3O2 — CID 167372744

About 7-tert-butyl-11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenoxazin-10-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(28),13,15,18,20(25),26-decaene

7-tert-butyl-11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenoxazin-10-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(28),13,15,18,20(25),26-decaene (PubChem CID 167372744) has the molecular formula C69H74BN3O2 and a molecular weight of 988.18 g/mol. Its IUPAC name is 7-tert-butyl-11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenoxazin-10-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(28),13,15,18,20(25),26-decaene.

Molecular Properties

• Compound Name: 7-tert-butyl-11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenoxazin-10-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(28),13,15,18,20(25),26-decaene
• PubChem CID: 167372744
• Molecular Formula: C69H74BN3O2
• Molecular Weight: 988.18 g/mol
• Exact Mass: 987.59
• IUPAC Name: 7-tert-butyl-11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenoxazin-10-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(28),13,15,18,20(25),26-decaene
• SMILES: Cc1cc2c(cc1N1c3cc4c(cc3B3c5oc6ccc(C(C)(C)C)cc6c5N(c5ccc(C(C)(C)C)cc5)c5cc(N6c7ccccc7Oc7ccccc76)cc1c53)C(C)(C)CCC4(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C69H74BN3O2/c1-41-34-47-49(68(12,13)32-30-66(47,8)9)39-54(41)73-55-40-50-48(67(10,11)31-33-69(50,14)15)38-51(55)70-61-56(36-45(37-57(61)73)71-52-20-16-18-22-59(52)74-60-23-19-17-21-53(60)71)72(44-27-24-42(25-28-44)64(2,3)4)62-46-35-43(65(5,6)7)26-29-58(46)75-63(62)70/h16-29,34-40H,30-33H2,1-15H3
• InChIKey: DQXICOTYKUNBQM-UHFFFAOYSA-N
• XLogP: 17.69
• TPSA: 32.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	988.18
LogP ≤ 5	17.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenoxazin-10-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(28),13,15,18,20(25),26-decaene?

The IUPAC name of 7-tert-butyl-11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenoxazin-10-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(28),13,15,18,20(25),26-decaene (CID 167372744) is 7-tert-butyl-11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenoxazin-10-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(28),13,15,18,20(25),26-decaene.

What is the SMILES notation for 7-tert-butyl-11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenoxazin-10-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(28),13,15,18,20(25),26-decaene?

The canonical SMILES for 7-tert-butyl-11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenoxazin-10-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(28),13,15,18,20(25),26-decaene is Cc1cc2c(cc1N1c3cc4c(cc3B3c5oc6ccc(C(C)(C)C)cc6c5N(c5ccc(C(C)(C)C)cc5)c5cc(N6c7ccccc7Oc7ccccc76)cc1c53)C(C)(C)CCC4(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 7-tert-butyl-11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenoxazin-10-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(28),13,15,18,20(25),26-decaene?

The InChIKey is DQXICOTYKUNBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H74BN3O2/c1-41-34-47-49(68(12,13)32-30-66(47,8)9)39-54(41)73-55-40-50-48(67(10,11)31-33-69(50,14)15)38-51(55)70-61-56(36-45(37-57(61)73)71-52-20-16-18-22-59(52)74-60-23-19-17-21-53(60)71)72(44-27-24-42(25-28-44)64(2,3)4)62-46-35-43(65(5,6)7)26-29-58(46)75-63(62)70/h16-29,34-40H,30-33H2,1-15H3.

What are the key properties of 7-tert-butyl-11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenoxazin-10-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(28),13,15,18,20(25),26-decaene?

7-tert-butyl-11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenoxazin-10-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(28),13,15,18,20(25),26-decaene has a molecular weight of 988.18 g/mol, XLogP of 17.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-11-(4-tert-butylphenyl)-21,21,24,24-tetramethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenoxazin-10-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(28),13,15,18,20(25),26-decaene is sourced from PubChem (CID 167372744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).