24-N-[4-[5-[4-(4-tert-butyl-N-[24-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-21-dibenzothiophen-3-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-yl]anilino)phenyl]-2,5-dimethylhexan-2-yl]phenyl]-18-N,18-N,24-N-tris(4-tert-butylphenyl)-21-dibenzofuran-3-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene-18,24-diamine

C156H160B2N8OS — CID 174027878

About 24-N-[4-[5-[4-(4-tert-butyl-N-[24-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-21-dibenzothiophen-3-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-yl]anilino)phenyl]-2,5-dimethylhexan-2-yl]phenyl]-18-N,18-N,24-N-tris(4-tert-butylphenyl)-21-dibenzofuran-3-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene-18,24-diamine

24-N-[4-[5-[4-(4-tert-butyl-N-[24-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-21-dibenzothiophen-3-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-yl]anilino)phenyl]-2,5-dimethylhexan-2-yl]phenyl]-18-N,18-N,24-N-tris(4-tert-butylphenyl)-21-dibenzofuran-3-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene-18,24-diamine (PubChem CID 174027878) has the molecular formula C156H160B2N8OS and a molecular weight of 2216.74 g/mol. Its IUPAC name is 24-N-[4-[5-[4-(4-tert-butyl-N-[24-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-21-dibenzothiophen-3-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-yl]anilino)phenyl]-2,5-dimethylhexan-2-yl]phenyl]-18-N,18-N,24-N-tris(4-tert-butylphenyl)-21-dibenzofuran-3-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene-18,24-diamine.

Molecular Properties

• Compound Name: 24-N-[4-[5-[4-(4-tert-butyl-N-[24-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-21-dibenzothiophen-3-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-yl]anilino)phenyl]-2,5-dimethylhexan-2-yl]phenyl]-18-N,18-N,24-N-tris(4-tert-butylphenyl)-21-dibenzofuran-3-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene-18,24-diamine
• PubChem CID: 174027878
• Molecular Formula: C156H160B2N8OS
• Molecular Weight: 2216.74 g/mol
• Exact Mass: 2215.26
• IUPAC Name: 24-N-[4-[5-[4-(4-tert-butyl-N-[24-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-21-dibenzothiophen-3-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-yl]anilino)phenyl]-2,5-dimethylhexan-2-yl]phenyl]-18-N,18-N,24-N-tris(4-tert-butylphenyl)-21-dibenzofuran-3-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene-18,24-diamine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccc4c(c2)oc2ccccc24)c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)CCC(C)(C)c5ccc(N(c6ccc(C(C)(C)C)cc6)c6ccc7c(c6)N(c6ccc8c(c6)sc6ccccc68)c6cc(N(c8ccc(C(C)(C)C)cc8)c8ccc(C(C)(C)C)cc8)cc8c6B7c6cccc7c6N8C6(C)CCCCC76C)cc5)cc4)cc4c2B3c2cccc3c2N4C2(C)CCCCC32C)cc1
• InChI: InChI=1S/C156H160B2N8OS/c1-145(2,3)99-45-61-107(62-46-99)159(108-63-47-100(48-64-108)146(4,5)6)115-79-83-127-131(91-115)163(117-77-81-122-121-37-27-29-43-137(121)167-138(122)97-117)133-93-119(95-135-141(133)157(127)129-41-35-39-125-143(129)165(135)155(25)87-33-31-85-153(125,155)23)162(113-71-55-104(56-72-113)150(16,17)18)114-75-59-106(60-76-114)152(21,22)90-89-151(19,20)105-57-73-110(74-58-105)160(109-65-49-101(50-66-109)147(7,8)9)116-80-84-128-132(92-116)164(118-78-82-124-123-38-28-30-44-139(123)168-140(124)98-118)134-94-120(161(111-67-51-102(52-68-111)148(10,11)12)112-69-53-103(54-70-112)149(13,14)15)96-136-142(134)158(128)130-42-36-40-126-144(130)166(136)156(26)88-34-32-86-154(126,156)24/h27-30,35-84,91-98H,31-34,85-90H2,1-26H3
• InChIKey: OARAOPVEKFRBKM-UHFFFAOYSA-N
• XLogP: 40.36
• TPSA: 39.06 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2216.74
LogP ≤ 5	40.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 24-N-[4-[5-[4-(4-tert-butyl-N-[24-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-21-dibenzothiophen-3-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-yl]anilino)phenyl]-2,5-dimethylhexan-2-yl]phenyl]-18-N,18-N,24-N-tris(4-tert-butylphenyl)-21-dibenzofuran-3-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene-18,24-diamine?

The IUPAC name of 24-N-[4-[5-[4-(4-tert-butyl-N-[24-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-21-dibenzothiophen-3-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-yl]anilino)phenyl]-2,5-dimethylhexan-2-yl]phenyl]-18-N,18-N,24-N-tris(4-tert-butylphenyl)-21-dibenzofuran-3-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene-18,24-diamine (CID 174027878) is 24-N-[4-[5-[4-(4-tert-butyl-N-[24-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-21-dibenzothiophen-3-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-yl]anilino)phenyl]-2,5-dimethylhexan-2-yl]phenyl]-18-N,18-N,24-N-tris(4-tert-butylphenyl)-21-dibenzofuran-3-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene-18,24-diamine.

What is the SMILES notation for 24-N-[4-[5-[4-(4-tert-butyl-N-[24-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-21-dibenzothiophen-3-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-yl]anilino)phenyl]-2,5-dimethylhexan-2-yl]phenyl]-18-N,18-N,24-N-tris(4-tert-butylphenyl)-21-dibenzofuran-3-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene-18,24-diamine?

The canonical SMILES for 24-N-[4-[5-[4-(4-tert-butyl-N-[24-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-21-dibenzothiophen-3-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-yl]anilino)phenyl]-2,5-dimethylhexan-2-yl]phenyl]-18-N,18-N,24-N-tris(4-tert-butylphenyl)-21-dibenzofuran-3-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene-18,24-diamine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccc4c(c2)oc2ccccc24)c2cc(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)CCC(C)(C)c5ccc(N(c6ccc(C(C)(C)C)cc6)c6ccc7c(c6)N(c6ccc8c(c6)sc6ccccc68)c6cc(N(c8ccc(C(C)(C)C)cc8)c8ccc(C(C)(C)C)cc8)cc8c6B7c6cccc7c6N8C6(C)CCCCC76C)cc5)cc4)cc4c2B3c2cccc3c2N4C2(C)CCCCC32C)cc1.

What is the InChIKey of 24-N-[4-[5-[4-(4-tert-butyl-N-[24-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-21-dibenzothiophen-3-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-yl]anilino)phenyl]-2,5-dimethylhexan-2-yl]phenyl]-18-N,18-N,24-N-tris(4-tert-butylphenyl)-21-dibenzofuran-3-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene-18,24-diamine?

The InChIKey is OARAOPVEKFRBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C156H160B2N8OS/c1-145(2,3)99-45-61-107(62-46-99)159(108-63-47-100(48-64-108)146(4,5)6)115-79-83-127-131(91-115)163(117-77-81-122-121-37-27-29-43-137(121)167-138(122)97-117)133-93-119(95-135-141(133)157(127)129-41-35-39-125-143(129)165(135)155(25)87-33-31-85-153(125,155)23)162(113-71-55-104(56-72-113)150(16,17)18)114-75-59-106(60-76-114)152(21,22)90-89-151(19,20)105-57-73-110(74-58-105)160(109-65-49-101(50-66-109)147(7,8)9)116-80-84-128-132(92-116)164(118-78-82-124-123-38-28-30-44-139(123)168-140(124)98-118)134-94-120(161(111-67-51-102(52-68-111)148(10,11)12)112-69-53-103(54-70-112)149(13,14)15)96-136-142(134)158(128)130-42-36-40-126-144(130)166(136)156(26)88-34-32-86-154(126,156)24/h27-30,35-84,91-98H,31-34,85-90H2,1-26H3.

What are the key properties of 24-N-[4-[5-[4-(4-tert-butyl-N-[24-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-21-dibenzothiophen-3-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-yl]anilino)phenyl]-2,5-dimethylhexan-2-yl]phenyl]-18-N,18-N,24-N-tris(4-tert-butylphenyl)-21-dibenzofuran-3-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene-18,24-diamine?

24-N-[4-[5-[4-(4-tert-butyl-N-[24-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-21-dibenzothiophen-3-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-yl]anilino)phenyl]-2,5-dimethylhexan-2-yl]phenyl]-18-N,18-N,24-N-tris(4-tert-butylphenyl)-21-dibenzofuran-3-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene-18,24-diamine has a molecular weight of 2216.74 g/mol, XLogP of 40.36, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 24-N-[4-[5-[4-(4-tert-butyl-N-[24-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-21-dibenzothiophen-3-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaen-18-yl]anilino)phenyl]-2,5-dimethylhexan-2-yl]phenyl]-18-N,18-N,24-N-tris(4-tert-butylphenyl)-21-dibenzofuran-3-yl-3,8-dimethyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15(20),16,18,22(26),23-nonaene-18,24-diamine is sourced from PubChem (CID 174027878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).