(10S)-15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane]

C43H33BN2 — CID 171720775

About (10S)-15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane]

(10S)-15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane] (PubChem CID 171720775) has the molecular formula C43H33BN2 and a molecular weight of 588.56 g/mol. Its IUPAC name is (10S)-15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane].

Molecular Properties

• Compound Name: (10S)-15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane]
• PubChem CID: 171720775
• Molecular Formula: C43H33BN2
• Molecular Weight: 588.56 g/mol
• Exact Mass: 588.27
• IUPAC Name: (10S)-15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane]
• SMILES: c1ccc(N2c3ccccc3B3c4c2cccc4N(c2ccccc2)c2ccc4c(c23)-c2ccccc2[C@@]42CC3CCC2C3)cc1
• InChI: InChI=1S/C43H33BN2/c1-3-12-30(13-4-1)45-36-19-10-9-18-35(36)44-41-37(45)20-11-21-38(41)46(31-14-5-2-6-15-31)39-25-24-34-40(42(39)44)32-16-7-8-17-33(32)43(34)27-28-22-23-29(43)26-28/h1-21,24-25,28-29H,22-23,26-27H2/t28?,29?,43-/m0/s1
• InChIKey: VTLDVBBAVOYOHT-UCKNGYTISA-N
• XLogP: 8.86
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.56
LogP ≤ 5	8.86
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 (10S)-15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane]?

The IUPAC name of (10S)-15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane] (CID 171720775) is (10S)-15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane].

What is the SMILES notation for (10S)-15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane]?

The canonical SMILES for (10S)-15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane] is c1ccc(N2c3ccccc3B3c4c2cccc4N(c2ccccc2)c2ccc4c(c23)-c2ccccc2[C@@]42CC3CCC2C3)cc1.

What is the InChIKey of (10S)-15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane]?

The InChIKey is VTLDVBBAVOYOHT-UCKNGYTISA-N. The full InChI is InChI=1S/C43H33BN2/c1-3-12-30(13-4-1)45-36-19-10-9-18-35(36)44-41-37(45)20-11-21-38(41)46(31-14-5-2-6-15-31)39-25-24-34-40(42(39)44)32-16-7-8-17-33(32)43(34)27-28-22-23-29(43)26-28/h1-21,24-25,28-29H,22-23,26-27H2/t28?,29?,43-/m0/s1.

What are the key properties of (10S)-15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane]?

(10S)-15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane] has a molecular weight of 588.56 g/mol, XLogP of 8.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (10S)-15,21-diphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22,24,26-dodecaene-10,2'-bicyclo[2.2.1]heptane] is sourced from PubChem (CID 171720775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).