24-tert-butyl-18-[4-[[25-tert-butyl-21-dibenzofuran-4-yl-6,9,9-trimethyl-18-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaen-6-yl]methyl]phenyl]-21-(9,9-dimethylfluoren-4-yl)-6,6,9,9-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene

C131H130B2N4O3 — CID 174044774

About 24-tert-butyl-18-[4-[[25-tert-butyl-21-dibenzofuran-4-yl-6,9,9-trimethyl-18-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaen-6-yl]methyl]phenyl]-21-(9,9-dimethylfluoren-4-yl)-6,6,9,9-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene

24-tert-butyl-18-[4-[[25-tert-butyl-21-dibenzofuran-4-yl-6,9,9-trimethyl-18-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaen-6-yl]methyl]phenyl]-21-(9,9-dimethylfluoren-4-yl)-6,6,9,9-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene (PubChem CID 174044774) has the molecular formula C131H130B2N4O3 and a molecular weight of 1830.13 g/mol. Its IUPAC name is 24-tert-butyl-18-[4-[[25-tert-butyl-21-dibenzofuran-4-yl-6,9,9-trimethyl-18-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaen-6-yl]methyl]phenyl]-21-(9,9-dimethylfluoren-4-yl)-6,6,9,9-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene.

Molecular Properties

• Compound Name: 24-tert-butyl-18-[4-[[25-tert-butyl-21-dibenzofuran-4-yl-6,9,9-trimethyl-18-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaen-6-yl]methyl]phenyl]-21-(9,9-dimethylfluoren-4-yl)-6,6,9,9-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene
• PubChem CID: 174044774
• Molecular Formula: C131H130B2N4O3
• Molecular Weight: 1830.13 g/mol
• Exact Mass: 1829.03
• IUPAC Name: 24-tert-butyl-18-[4-[[25-tert-butyl-21-dibenzofuran-4-yl-6,9,9-trimethyl-18-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaen-6-yl]methyl]phenyl]-21-(9,9-dimethylfluoren-4-yl)-6,6,9,9-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3c(cc(-c4ccccc4)cc3N2c2cccc3c2oc2ccccc23)N(c2ccc3c(c2)C(C)(C)CCC3(C)C)c2oc3cc4c(cc3c21)C(C)(Cc1ccc(-c2cc3c5c(c2)N(c2ccc6c(c2)C(C)(C)CCC6(C)C)c2oc6cc7c(cc6c2B5c2ccc(C(C)(C)C)cc2N3c2cccc3c2-c2ccccc2C3(C)C)C(C)(C)CCC7(C)C)cc1)CCC4(C)C
• InChI: InChI=1S/C131H130B2N4O3/c1-121(2,3)81-48-54-102-101(67-81)133-115-89-72-99-98(74-112(89)140-120(115)135(84-50-52-92-95(70-84)126(13,14)58-56-124(92,9)10)107-63-79(77-33-25-24-26-34-77)65-108(117(107)133)136(102)104-41-31-37-86-85-35-28-30-42-110(85)138-118(86)104)129(19,20)61-62-131(99,23)75-76-43-45-78(46-44-76)80-64-106-116-109(66-80)137(103-40-32-39-93-113(103)87-36-27-29-38-90(87)130(93,21)22)105-68-82(122(4,5)6)47-53-100(105)132(116)114-88-71-96-97(128(17,18)60-59-127(96,15)16)73-111(88)139-119(114)134(106)83-49-51-91-94(69-83)125(11,12)57-55-123(91,7)8/h24-54,63-74H,55-62,75H2,1-23H3
• InChIKey: GCYJGQPYLNMKAE-UHFFFAOYSA-N
• XLogP: 32.10
• TPSA: 52.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1830.13
LogP ≤ 5	32.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 24-tert-butyl-18-[4-[[25-tert-butyl-21-dibenzofuran-4-yl-6,9,9-trimethyl-18-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaen-6-yl]methyl]phenyl]-21-(9,9-dimethylfluoren-4-yl)-6,6,9,9-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene?

The IUPAC name of 24-tert-butyl-18-[4-[[25-tert-butyl-21-dibenzofuran-4-yl-6,9,9-trimethyl-18-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaen-6-yl]methyl]phenyl]-21-(9,9-dimethylfluoren-4-yl)-6,6,9,9-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene (CID 174044774) is 24-tert-butyl-18-[4-[[25-tert-butyl-21-dibenzofuran-4-yl-6,9,9-trimethyl-18-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaen-6-yl]methyl]phenyl]-21-(9,9-dimethylfluoren-4-yl)-6,6,9,9-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene.

What is the SMILES notation for 24-tert-butyl-18-[4-[[25-tert-butyl-21-dibenzofuran-4-yl-6,9,9-trimethyl-18-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaen-6-yl]methyl]phenyl]-21-(9,9-dimethylfluoren-4-yl)-6,6,9,9-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene?

The canonical SMILES for 24-tert-butyl-18-[4-[[25-tert-butyl-21-dibenzofuran-4-yl-6,9,9-trimethyl-18-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaen-6-yl]methyl]phenyl]-21-(9,9-dimethylfluoren-4-yl)-6,6,9,9-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene is CC(C)(C)c1ccc2c(c1)B1c3c(cc(-c4ccccc4)cc3N2c2cccc3c2oc2ccccc23)N(c2ccc3c(c2)C(C)(C)CCC3(C)C)c2oc3cc4c(cc3c21)C(C)(Cc1ccc(-c2cc3c5c(c2)N(c2ccc6c(c2)C(C)(C)CCC6(C)C)c2oc6cc7c(cc6c2B5c2ccc(C(C)(C)C)cc2N3c2cccc3c2-c2ccccc2C3(C)C)C(C)(C)CCC7(C)C)cc1)CCC4(C)C.

What is the InChIKey of 24-tert-butyl-18-[4-[[25-tert-butyl-21-dibenzofuran-4-yl-6,9,9-trimethyl-18-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaen-6-yl]methyl]phenyl]-21-(9,9-dimethylfluoren-4-yl)-6,6,9,9-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene?

The InChIKey is GCYJGQPYLNMKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C131H130B2N4O3/c1-121(2,3)81-48-54-102-101(67-81)133-115-89-72-99-98(74-112(89)140-120(115)135(84-50-52-92-95(70-84)126(13,14)58-56-124(92,9)10)107-63-79(77-33-25-24-26-34-77)65-108(117(107)133)136(102)104-41-31-37-86-85-35-28-30-42-110(85)138-118(86)104)129(19,20)61-62-131(99,23)75-76-43-45-78(46-44-76)80-64-106-116-109(66-80)137(103-40-32-39-93-113(103)87-36-27-29-38-90(87)130(93,21)22)105-68-82(122(4,5)6)47-53-100(105)132(116)114-88-71-96-97(128(17,18)60-59-127(96,15)16)73-111(88)139-119(114)134(106)83-49-51-91-94(69-83)125(11,12)57-55-123(91,7)8/h24-54,63-74H,55-62,75H2,1-23H3.

What are the key properties of 24-tert-butyl-18-[4-[[25-tert-butyl-21-dibenzofuran-4-yl-6,9,9-trimethyl-18-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaen-6-yl]methyl]phenyl]-21-(9,9-dimethylfluoren-4-yl)-6,6,9,9-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene?

24-tert-butyl-18-[4-[[25-tert-butyl-21-dibenzofuran-4-yl-6,9,9-trimethyl-18-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaen-6-yl]methyl]phenyl]-21-(9,9-dimethylfluoren-4-yl)-6,6,9,9-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene has a molecular weight of 1830.13 g/mol, XLogP of 32.10, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 24-tert-butyl-18-[4-[[25-tert-butyl-21-dibenzofuran-4-yl-6,9,9-trimethyl-18-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaen-6-yl]methyl]phenyl]-21-(9,9-dimethylfluoren-4-yl)-6,6,9,9-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-13-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,12.05,10.020,28.022,27]octacosa-2(14),3,5(10),11,16(28),17,19,22(27),23,25-decaene is sourced from PubChem (CID 174044774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).