5,7,21,23-tetratert-butyl-11,17-bis(4-tert-butylphenyl)-14-(3,3-dimethylcyclohexyl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene

C66H83BN2O2 — CID 174010956

About 5,7,21,23-tetratert-butyl-11,17-bis(4-tert-butylphenyl)-14-(3,3-dimethylcyclohexyl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene

5,7,21,23-tetratert-butyl-11,17-bis(4-tert-butylphenyl)-14-(3,3-dimethylcyclohexyl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene (PubChem CID 174010956) has the molecular formula C66H83BN2O2 and a molecular weight of 947.21 g/mol. Its IUPAC name is 5,7,21,23-tetratert-butyl-11,17-bis(4-tert-butylphenyl)-14-(3,3-dimethylcyclohexyl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene.

Molecular Properties

• Compound Name: 5,7,21,23-tetratert-butyl-11,17-bis(4-tert-butylphenyl)-14-(3,3-dimethylcyclohexyl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene
• PubChem CID: 174010956
• Molecular Formula: C66H83BN2O2
• Molecular Weight: 947.21 g/mol
• Exact Mass: 946.65
• IUPAC Name: 5,7,21,23-tetratert-butyl-11,17-bis(4-tert-butylphenyl)-14-(3,3-dimethylcyclohexyl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene
• SMILES: CC1(C)CCCC(c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2)c2c(oc5c(C(C)(C)C)cc(C(C)(C)C)cc25)B4c2oc4c(C(C)(C)C)cc(C(C)(C)C)cc4c2N3c2ccc(C(C)(C)C)cc2)C1
• InChI: InChI=1S/C66H83BN2O2/c1-60(2,3)41-23-27-45(28-24-41)68-51-32-40(39-22-21-31-66(19,20)38-39)33-52-53(51)67(58-54(68)47-34-43(62(7,8)9)36-49(56(47)70-58)64(13,14)15)59-55(69(52)46-29-25-42(26-30-46)61(4,5)6)48-35-44(63(10,11)12)37-50(57(48)71-59)65(16,17)18/h23-30,32-37,39H,21-22,31,38H2,1-20H3
• InChIKey: XYIVNGLUTPQDHX-UHFFFAOYSA-N
• XLogP: 17.73
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.21
LogP ≤ 5	17.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,7,21,23-tetratert-butyl-11,17-bis(4-tert-butylphenyl)-14-(3,3-dimethylcyclohexyl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene?

The IUPAC name of 5,7,21,23-tetratert-butyl-11,17-bis(4-tert-butylphenyl)-14-(3,3-dimethylcyclohexyl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene (CID 174010956) is 5,7,21,23-tetratert-butyl-11,17-bis(4-tert-butylphenyl)-14-(3,3-dimethylcyclohexyl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene.

What is the SMILES notation for 5,7,21,23-tetratert-butyl-11,17-bis(4-tert-butylphenyl)-14-(3,3-dimethylcyclohexyl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene?

The canonical SMILES for 5,7,21,23-tetratert-butyl-11,17-bis(4-tert-butylphenyl)-14-(3,3-dimethylcyclohexyl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene is CC1(C)CCCC(c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2)c2c(oc5c(C(C)(C)C)cc(C(C)(C)C)cc25)B4c2oc4c(C(C)(C)C)cc(C(C)(C)C)cc4c2N3c2ccc(C(C)(C)C)cc2)C1.

What is the InChIKey of 5,7,21,23-tetratert-butyl-11,17-bis(4-tert-butylphenyl)-14-(3,3-dimethylcyclohexyl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene?

The InChIKey is XYIVNGLUTPQDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H83BN2O2/c1-60(2,3)41-23-27-45(28-24-41)68-51-32-40(39-22-21-31-66(19,20)38-39)33-52-53(51)67(58-54(68)47-34-43(62(7,8)9)36-49(56(47)70-58)64(13,14)15)59-55(69(52)46-29-25-42(26-30-46)61(4,5)6)48-35-44(63(10,11)12)37-50(57(48)71-59)65(16,17)18/h23-30,32-37,39H,21-22,31,38H2,1-20H3.

What are the key properties of 5,7,21,23-tetratert-butyl-11,17-bis(4-tert-butylphenyl)-14-(3,3-dimethylcyclohexyl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene?

5,7,21,23-tetratert-butyl-11,17-bis(4-tert-butylphenyl)-14-(3,3-dimethylcyclohexyl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene has a molecular weight of 947.21 g/mol, XLogP of 17.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7,21,23-tetratert-butyl-11,17-bis(4-tert-butylphenyl)-14-(3,3-dimethylcyclohexyl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene is sourced from PubChem (CID 174010956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).