(13R)-24'-tert-butyl-21'-(3-tert-butylphenyl)-15'-(2-phenylphenyl)-18'-pyrrolidin-1-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,11'-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene]

C73H61BN4 — CID 176741036

About (13R)-24'-tert-butyl-21'-(3-tert-butylphenyl)-15'-(2-phenylphenyl)-18'-pyrrolidin-1-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,11'-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene]

(13R)-24'-tert-butyl-21'-(3-tert-butylphenyl)-15'-(2-phenylphenyl)-18'-pyrrolidin-1-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,11'-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene] (PubChem CID 176741036) has the molecular formula C73H61BN4 and a molecular weight of 1005.13 g/mol. Its IUPAC name is (13R)-24'-tert-butyl-21'-(3-tert-butylphenyl)-15'-(2-phenylphenyl)-18'-pyrrolidin-1-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,11'-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene].

Molecular Properties

• Compound Name: (13R)-24'-tert-butyl-21'-(3-tert-butylphenyl)-15'-(2-phenylphenyl)-18'-pyrrolidin-1-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,11'-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene]
• PubChem CID: 176741036
• Molecular Formula: C73H61BN4
• Molecular Weight: 1005.13 g/mol
• Exact Mass: 1004.50
• IUPAC Name: (13R)-24'-tert-butyl-21'-(3-tert-butylphenyl)-15'-(2-phenylphenyl)-18'-pyrrolidin-1-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,11'-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene]
• SMILES: CC(C)(C)c1cccc(N2c3cc(C(C)(C)C)ccc3B3c4cc5c(cc4N(c4ccccc4-c4ccccc4)c4cc(N6CCCC6)cc2c43)[C@]2(c3ccccc3-5)c3ccccc3-n3c4ccccc4c4cccc2c43)c1
• InChI: InChI=1S/C73H61BN4/c1-71(2,3)47-24-20-25-49(40-47)76-65-41-48(72(4,5)6)36-37-60(65)74-61-44-55-52-27-10-13-30-56(52)73(57-31-14-17-35-64(57)78-63-34-16-12-28-53(63)54-29-21-32-58(73)70(54)78)59(55)45-66(61)77(62-33-15-11-26-51(62)46-22-8-7-9-23-46)68-43-50(42-67(76)69(68)74)75-38-18-19-39-75/h7-17,20-37,40-45H,18-19,38-39H2,1-6H3/t73-/m1/s1
• InChIKey: YSSCWWKZUXERLL-RRBWQPLBSA-N
• XLogP: 16.41
• TPSA: 14.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.13
LogP ≤ 5	16.41
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 (13R)-24'-tert-butyl-21'-(3-tert-butylphenyl)-15'-(2-phenylphenyl)-18'-pyrrolidin-1-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,11'-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene]?

The IUPAC name of (13R)-24'-tert-butyl-21'-(3-tert-butylphenyl)-15'-(2-phenylphenyl)-18'-pyrrolidin-1-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,11'-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene] (CID 176741036) is (13R)-24'-tert-butyl-21'-(3-tert-butylphenyl)-15'-(2-phenylphenyl)-18'-pyrrolidin-1-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,11'-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene].

What is the SMILES notation for (13R)-24'-tert-butyl-21'-(3-tert-butylphenyl)-15'-(2-phenylphenyl)-18'-pyrrolidin-1-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,11'-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene]?

The canonical SMILES for (13R)-24'-tert-butyl-21'-(3-tert-butylphenyl)-15'-(2-phenylphenyl)-18'-pyrrolidin-1-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,11'-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene] is CC(C)(C)c1cccc(N2c3cc(C(C)(C)C)ccc3B3c4cc5c(cc4N(c4ccccc4-c4ccccc4)c4cc(N6CCCC6)cc2c43)[C@]2(c3ccccc3-5)c3ccccc3-n3c4ccccc4c4cccc2c43)c1.

What is the InChIKey of (13R)-24'-tert-butyl-21'-(3-tert-butylphenyl)-15'-(2-phenylphenyl)-18'-pyrrolidin-1-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,11'-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene]?

The InChIKey is YSSCWWKZUXERLL-RRBWQPLBSA-N. The full InChI is InChI=1S/C73H61BN4/c1-71(2,3)47-24-20-25-49(40-47)76-65-41-48(72(4,5)6)36-37-60(65)74-61-44-55-52-27-10-13-30-56(52)73(57-31-14-17-35-64(57)78-63-34-16-12-28-53(63)54-29-21-32-58(73)70(54)78)59(55)45-66(61)77(62-33-15-11-26-51(62)46-22-8-7-9-23-46)68-43-50(42-67(76)69(68)74)75-38-18-19-39-75/h7-17,20-37,40-45H,18-19,38-39H2,1-6H3/t73-/m1/s1.

What are the key properties of (13R)-24'-tert-butyl-21'-(3-tert-butylphenyl)-15'-(2-phenylphenyl)-18'-pyrrolidin-1-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,11'-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene]?

(13R)-24'-tert-butyl-21'-(3-tert-butylphenyl)-15'-(2-phenylphenyl)-18'-pyrrolidin-1-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,11'-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene] has a molecular weight of 1005.13 g/mol, XLogP of 16.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (13R)-24'-tert-butyl-21'-(3-tert-butylphenyl)-15'-(2-phenylphenyl)-18'-pyrrolidin-1-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,11'-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene] is sourced from PubChem (CID 176741036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).