15,21-bis[2-(4-tert-butylphenyl)-4-methyl-6-phenylphenyl]-18-methylspiro[15,21-diaza-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),22,24,26-dodecaene-4,2'-adamantane]

C81H75BN2 — CID 172504041

About 15,21-bis[2-(4-tert-butylphenyl)-4-methyl-6-phenylphenyl]-18-methylspiro[15,21-diaza-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),22,24,26-dodecaene-4,2'-adamantane]

15,21-bis[2-(4-tert-butylphenyl)-4-methyl-6-phenylphenyl]-18-methylspiro[15,21-diaza-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),22,24,26-dodecaene-4,2'-adamantane] (PubChem CID 172504041) has the molecular formula C81H75BN2 and a molecular weight of 1087.32 g/mol. Its IUPAC name is 15,21-bis[2-(4-tert-butylphenyl)-4-methyl-6-phenylphenyl]-18-methylspiro[15,21-diaza-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),22,24,26-dodecaene-4,2'-adamantane].

Molecular Properties

• Compound Name: 15,21-bis[2-(4-tert-butylphenyl)-4-methyl-6-phenylphenyl]-18-methylspiro[15,21-diaza-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),22,24,26-dodecaene-4,2'-adamantane]
• PubChem CID: 172504041
• Molecular Formula: C81H75BN2
• Molecular Weight: 1087.32 g/mol
• Exact Mass: 1086.60
• IUPAC Name: 15,21-bis[2-(4-tert-butylphenyl)-4-methyl-6-phenylphenyl]-18-methylspiro[15,21-diaza-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),22,24,26-dodecaene-4,2'-adamantane]
• SMILES: Cc1cc(-c2ccccc2)c(N2c3ccccc3B3c4c2cc(C)cc4N(c2c(-c4ccccc4)cc(C)cc2-c2ccc(C(C)(C)C)cc2)c2ccc4c(c23)C2(c3ccccc3-4)C3CC4CC(C3)CC2C4)c(-c2ccc(C(C)(C)C)cc2)c1
• InChI: InChI=1S/C81H75BN2/c1-49-38-64(54-20-12-10-13-21-54)77(66(40-49)56-28-32-58(33-29-56)79(4,5)6)83-70-27-19-18-26-69(70)82-75-72(83)42-51(3)43-73(75)84(78-65(55-22-14-11-15-23-55)39-50(2)41-67(78)57-30-34-59(35-31-57)80(7,8)9)71-37-36-63-62-24-16-17-25-68(62)81(74(63)76(71)82)60-45-52-44-53(47-60)48-61(81)46-52/h10-43,52-53,60-61H,44-48H2,1-9H3
• InChIKey: INLNAHVFXPSBMY-UHFFFAOYSA-N
• XLogP: 19.68
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1087.32
LogP ≤ 5	19.68
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 15,21-bis[2-(4-tert-butylphenyl)-4-methyl-6-phenylphenyl]-18-methylspiro[15,21-diaza-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),22,24,26-dodecaene-4,2'-adamantane]?

The IUPAC name of 15,21-bis[2-(4-tert-butylphenyl)-4-methyl-6-phenylphenyl]-18-methylspiro[15,21-diaza-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),22,24,26-dodecaene-4,2'-adamantane] (CID 172504041) is 15,21-bis[2-(4-tert-butylphenyl)-4-methyl-6-phenylphenyl]-18-methylspiro[15,21-diaza-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),22,24,26-dodecaene-4,2'-adamantane].

What is the SMILES notation for 15,21-bis[2-(4-tert-butylphenyl)-4-methyl-6-phenylphenyl]-18-methylspiro[15,21-diaza-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),22,24,26-dodecaene-4,2'-adamantane]?

The canonical SMILES for 15,21-bis[2-(4-tert-butylphenyl)-4-methyl-6-phenylphenyl]-18-methylspiro[15,21-diaza-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),22,24,26-dodecaene-4,2'-adamantane] is Cc1cc(-c2ccccc2)c(N2c3ccccc3B3c4c2cc(C)cc4N(c2c(-c4ccccc4)cc(C)cc2-c2ccc(C(C)(C)C)cc2)c2ccc4c(c23)C2(c3ccccc3-4)C3CC4CC(C3)CC2C4)c(-c2ccc(C(C)(C)C)cc2)c1.

What is the InChIKey of 15,21-bis[2-(4-tert-butylphenyl)-4-methyl-6-phenylphenyl]-18-methylspiro[15,21-diaza-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),22,24,26-dodecaene-4,2'-adamantane]?

The InChIKey is INLNAHVFXPSBMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H75BN2/c1-49-38-64(54-20-12-10-13-21-54)77(66(40-49)56-28-32-58(33-29-56)79(4,5)6)83-70-27-19-18-26-69(70)82-75-72(83)42-51(3)43-73(75)84(78-65(55-22-14-11-15-23-55)39-50(2)41-67(78)57-30-34-59(35-31-57)80(7,8)9)71-37-36-63-62-24-16-17-25-68(62)81(74(63)76(71)82)60-45-52-44-53(47-60)48-61(81)46-52/h10-43,52-53,60-61H,44-48H2,1-9H3.

What are the key properties of 15,21-bis[2-(4-tert-butylphenyl)-4-methyl-6-phenylphenyl]-18-methylspiro[15,21-diaza-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),22,24,26-dodecaene-4,2'-adamantane]?

15,21-bis[2-(4-tert-butylphenyl)-4-methyl-6-phenylphenyl]-18-methylspiro[15,21-diaza-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),22,24,26-dodecaene-4,2'-adamantane] has a molecular weight of 1087.32 g/mol, XLogP of 19.68, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 15,21-bis[2-(4-tert-butylphenyl)-4-methyl-6-phenylphenyl]-18-methylspiro[15,21-diaza-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),22,24,26-dodecaene-4,2'-adamantane] is sourced from PubChem (CID 172504041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).