(1'R,4'S,11R)-15-naphthalen-2-yl-21-phenylspiro[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),22,24,26-dodecaene-11,2'-bicyclo[2.2.1]heptane]

C47H35BN2 — CID 171720468

About (1'R,4'S,11R)-15-naphthalen-2-yl-21-phenylspiro[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),22,24,26-dodecaene-11,2'-bicyclo[2.2.1]heptane]

(1'R,4'S,11R)-15-naphthalen-2-yl-21-phenylspiro[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),22,24,26-dodecaene-11,2'-bicyclo[2.2.1]heptane] (PubChem CID 171720468) has the molecular formula C47H35BN2 and a molecular weight of 638.62 g/mol. Its IUPAC name is (1'R,4'S,11R)-15-naphthalen-2-yl-21-phenylspiro[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),22,24,26-dodecaene-11,2'-bicyclo[2.2.1]heptane].

Molecular Properties

• Compound Name: (1'R,4'S,11R)-15-naphthalen-2-yl-21-phenylspiro[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),22,24,26-dodecaene-11,2'-bicyclo[2.2.1]heptane]
• PubChem CID: 171720468
• Molecular Formula: C47H35BN2
• Molecular Weight: 638.62 g/mol
• Exact Mass: 638.29
• IUPAC Name: (1'R,4'S,11R)-15-naphthalen-2-yl-21-phenylspiro[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),22,24,26-dodecaene-11,2'-bicyclo[2.2.1]heptane]
• SMILES: c1ccc(N2c3ccccc3B3c4cc5c(cc4N(c4ccc6ccccc6c4)c4cccc2c43)[C@@]2(C[C@H]3CC[C@@H]2C3)c2ccccc2-5)cc1
• InChI: InChI=1S/C47H35BN2/c1-2-13-34(14-3-1)49-42-18-9-8-17-40(42)48-41-27-37-36-15-6-7-16-38(36)47(29-30-21-23-33(47)25-30)39(37)28-45(41)50(44-20-10-19-43(49)46(44)48)35-24-22-31-11-4-5-12-32(31)26-35/h1-20,22,24,26-28,30,33H,21,23,25,29H2/t30-,33+,47+/m0/s1
• InChIKey: FPTQYWGLTWGJDU-BQAWEZPFSA-N
• XLogP: 10.01
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.62
LogP ≤ 5	10.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1'R,4'S,11R)-15-naphthalen-2-yl-21-phenylspiro[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),22,24,26-dodecaene-11,2'-bicyclo[2.2.1]heptane]?

The IUPAC name of (1'R,4'S,11R)-15-naphthalen-2-yl-21-phenylspiro[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),22,24,26-dodecaene-11,2'-bicyclo[2.2.1]heptane] (CID 171720468) is (1'R,4'S,11R)-15-naphthalen-2-yl-21-phenylspiro[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),22,24,26-dodecaene-11,2'-bicyclo[2.2.1]heptane].

What is the SMILES notation for (1'R,4'S,11R)-15-naphthalen-2-yl-21-phenylspiro[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),22,24,26-dodecaene-11,2'-bicyclo[2.2.1]heptane]?

The canonical SMILES for (1'R,4'S,11R)-15-naphthalen-2-yl-21-phenylspiro[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),22,24,26-dodecaene-11,2'-bicyclo[2.2.1]heptane] is c1ccc(N2c3ccccc3B3c4cc5c(cc4N(c4ccc6ccccc6c4)c4cccc2c43)[C@@]2(C[C@H]3CC[C@@H]2C3)c2ccccc2-5)cc1.

What is the InChIKey of (1'R,4'S,11R)-15-naphthalen-2-yl-21-phenylspiro[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),22,24,26-dodecaene-11,2'-bicyclo[2.2.1]heptane]?

The InChIKey is FPTQYWGLTWGJDU-BQAWEZPFSA-N. The full InChI is InChI=1S/C47H35BN2/c1-2-13-34(14-3-1)49-42-18-9-8-17-40(42)48-41-27-37-36-15-6-7-16-38(36)47(29-30-21-23-33(47)25-30)39(37)28-45(41)50(44-20-10-19-43(49)46(44)48)35-24-22-31-11-4-5-12-32(31)26-35/h1-20,22,24,26-28,30,33H,21,23,25,29H2/t30-,33+,47+/m0/s1.

What are the key properties of (1'R,4'S,11R)-15-naphthalen-2-yl-21-phenylspiro[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),22,24,26-dodecaene-11,2'-bicyclo[2.2.1]heptane]?

(1'R,4'S,11R)-15-naphthalen-2-yl-21-phenylspiro[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),22,24,26-dodecaene-11,2'-bicyclo[2.2.1]heptane] has a molecular weight of 638.62 g/mol, XLogP of 10.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1'R,4'S,11R)-15-naphthalen-2-yl-21-phenylspiro[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),22,24,26-dodecaene-11,2'-bicyclo[2.2.1]heptane] is sourced from PubChem (CID 171720468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).