N,N-bis(4-tert-butylphenyl)-4,4-dimethyl-25-(2-methylbutan-2-yl)-21-[4-(2-methylbutan-2-yl)phenyl]-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-12-amine

C63H69BN2O — CID 171448729

About N,N-bis(4-tert-butylphenyl)-4,4-dimethyl-25-(2-methylbutan-2-yl)-21-[4-(2-methylbutan-2-yl)phenyl]-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-12-amine

N,N-bis(4-tert-butylphenyl)-4,4-dimethyl-25-(2-methylbutan-2-yl)-21-[4-(2-methylbutan-2-yl)phenyl]-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-12-amine (PubChem CID 171448729) has the molecular formula C63H69BN2O and a molecular weight of 881.07 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-4,4-dimethyl-25-(2-methylbutan-2-yl)-21-[4-(2-methylbutan-2-yl)phenyl]-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-12-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-4,4-dimethyl-25-(2-methylbutan-2-yl)-21-[4-(2-methylbutan-2-yl)phenyl]-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-12-amine
• PubChem CID: 171448729
• Molecular Formula: C63H69BN2O
• Molecular Weight: 881.07 g/mol
• Exact Mass: 880.55
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-4,4-dimethyl-25-(2-methylbutan-2-yl)-21-[4-(2-methylbutan-2-yl)phenyl]-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-12-amine
• SMILES: CCC(C)(C)c1ccc(N2c3ccc(C(C)(C)CC)cc3B3c4c(cccc42)Oc2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c4c(c23)C(C)(C)c2ccccc2-4)cc1
• InChI: InChI=1S/C63H69BN2O/c1-15-61(9,10)42-28-35-46(36-29-42)66-50-37-30-43(62(11,12)16-2)38-49(50)64-57-51(66)22-19-23-53(57)67-54-39-52(55-47-20-17-18-21-48(47)63(13,14)56(55)58(54)64)65(44-31-24-40(25-32-44)59(3,4)5)45-33-26-41(27-34-45)60(6,7)8/h17-39H,15-16H2,1-14H3
• InChIKey: FDZBQIAUUZNUBY-UHFFFAOYSA-N
• XLogP: 15.84
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.07
LogP ≤ 5	15.84
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 N,N-bis(4-tert-butylphenyl)-4,4-dimethyl-25-(2-methylbutan-2-yl)-21-[4-(2-methylbutan-2-yl)phenyl]-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-12-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-4,4-dimethyl-25-(2-methylbutan-2-yl)-21-[4-(2-methylbutan-2-yl)phenyl]-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-12-amine (CID 171448729) is N,N-bis(4-tert-butylphenyl)-4,4-dimethyl-25-(2-methylbutan-2-yl)-21-[4-(2-methylbutan-2-yl)phenyl]-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-12-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-4,4-dimethyl-25-(2-methylbutan-2-yl)-21-[4-(2-methylbutan-2-yl)phenyl]-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-12-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-4,4-dimethyl-25-(2-methylbutan-2-yl)-21-[4-(2-methylbutan-2-yl)phenyl]-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-12-amine is CCC(C)(C)c1ccc(N2c3ccc(C(C)(C)CC)cc3B3c4c(cccc42)Oc2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c4c(c23)C(C)(C)c2ccccc2-4)cc1.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-4,4-dimethyl-25-(2-methylbutan-2-yl)-21-[4-(2-methylbutan-2-yl)phenyl]-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-12-amine?

The InChIKey is FDZBQIAUUZNUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H69BN2O/c1-15-61(9,10)42-28-35-46(36-29-42)66-50-37-30-43(62(11,12)16-2)38-49(50)64-57-51(66)22-19-23-53(57)67-54-39-52(55-47-20-17-18-21-48(47)63(13,14)56(55)58(54)64)65(44-31-24-40(25-32-44)59(3,4)5)45-33-26-41(27-34-45)60(6,7)8/h17-39H,15-16H2,1-14H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-4,4-dimethyl-25-(2-methylbutan-2-yl)-21-[4-(2-methylbutan-2-yl)phenyl]-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-12-amine?

N,N-bis(4-tert-butylphenyl)-4,4-dimethyl-25-(2-methylbutan-2-yl)-21-[4-(2-methylbutan-2-yl)phenyl]-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-12-amine has a molecular weight of 881.07 g/mol, XLogP of 15.84, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-4,4-dimethyl-25-(2-methylbutan-2-yl)-21-[4-(2-methylbutan-2-yl)phenyl]-15-oxa-21-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22(27),23,25-dodecaen-12-amine is sourced from PubChem (CID 171448729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).