N,N-bis(4-tert-butylphenyl)-21-dibenzofuran-4-yl-7,7,10,10,18-pentamethyl-15-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-24-amine

C80H76BN3OS — CID 171579323

About N,N-bis(4-tert-butylphenyl)-21-dibenzofuran-4-yl-7,7,10,10,18-pentamethyl-15-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-24-amine

N,N-bis(4-tert-butylphenyl)-21-dibenzofuran-4-yl-7,7,10,10,18-pentamethyl-15-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-24-amine (PubChem CID 171579323) has the molecular formula C80H76BN3OS and a molecular weight of 1138.39 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-21-dibenzofuran-4-yl-7,7,10,10,18-pentamethyl-15-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-24-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-21-dibenzofuran-4-yl-7,7,10,10,18-pentamethyl-15-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-24-amine
• PubChem CID: 171579323
• Molecular Formula: C80H76BN3OS
• Molecular Weight: 1138.39 g/mol
• Exact Mass: 1137.58
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-21-dibenzofuran-4-yl-7,7,10,10,18-pentamethyl-15-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-24-amine
• SMILES: Cc1cc2c3c(c1)N(c1cccc4c1oc1ccccc14)c1cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc1B3c1sc3cc4c(cc3c1N2c1ccc2c(c1)C1(c3ccccc3-2)C2CCC1CC2)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C80H76BN3OS/c1-47-41-68-72-69(42-47)84(66-21-16-19-59-58-18-13-15-22-70(58)85-74(59)66)67-44-55(82(52-31-27-48(28-32-52)76(2,3)4)53-33-29-49(30-34-53)77(5,6)7)36-38-65(67)81(72)75-73(60-45-63-64(46-71(60)86-75)79(10,11)40-39-78(63,8)9)83(68)54-35-37-57-56-17-12-14-20-61(56)80(62(57)43-54)50-23-24-51(80)26-25-50/h12-22,27-38,41-46,50-51H,23-26,39-40H2,1-11H3
• InChIKey: QASDALZBGUTFLR-UHFFFAOYSA-N
• XLogP: 20.69
• TPSA: 22.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1138.39
LogP ≤ 5	20.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-21-dibenzofuran-4-yl-7,7,10,10,18-pentamethyl-15-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-24-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-21-dibenzofuran-4-yl-7,7,10,10,18-pentamethyl-15-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-24-amine (CID 171579323) is N,N-bis(4-tert-butylphenyl)-21-dibenzofuran-4-yl-7,7,10,10,18-pentamethyl-15-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-24-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-21-dibenzofuran-4-yl-7,7,10,10,18-pentamethyl-15-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-24-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-21-dibenzofuran-4-yl-7,7,10,10,18-pentamethyl-15-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-24-amine is Cc1cc2c3c(c1)N(c1cccc4c1oc1ccccc14)c1cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)ccc1B3c1sc3cc4c(cc3c1N2c1ccc2c(c1)C1(c3ccccc3-2)C2CCC1CC2)C(C)(C)CCC4(C)C.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-21-dibenzofuran-4-yl-7,7,10,10,18-pentamethyl-15-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-24-amine?

The InChIKey is QASDALZBGUTFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H76BN3OS/c1-47-41-68-72-69(42-47)84(66-21-16-19-59-58-18-13-15-22-70(58)85-74(59)66)67-44-55(82(52-31-27-48(28-32-52)76(2,3)4)53-33-29-49(30-34-53)77(5,6)7)36-38-65(67)81(72)75-73(60-45-63-64(46-71(60)86-75)79(10,11)40-39-78(63,8)9)83(68)54-35-37-57-56-17-12-14-20-61(56)80(62(57)43-54)50-23-24-51(80)26-25-50/h12-22,27-38,41-46,50-51H,23-26,39-40H2,1-11H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-21-dibenzofuran-4-yl-7,7,10,10,18-pentamethyl-15-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-24-amine?

N,N-bis(4-tert-butylphenyl)-21-dibenzofuran-4-yl-7,7,10,10,18-pentamethyl-15-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-24-amine has a molecular weight of 1138.39 g/mol, XLogP of 20.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-21-dibenzofuran-4-yl-7,7,10,10,18-pentamethyl-15-spiro[bicyclo[2.2.1]heptane-7,9'-fluorene]-2'-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16(28),17,19,22(27),23,25-decaen-24-amine is sourced from PubChem (CID 171579323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).