12-(4-tert-butyl-2-phenylphenyl)-N-[8-[2-[12-dibenzofuran-4-yl-5,8,8,23,23,26,26-heptamethyl-15-(N-phenylanilino)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-5-yl]ethyl]-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl]-5,5,8,8,23,23,26,26-octamethyl-N,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine

C168H184B2N6OS2 — CID 174044733

About 12-(4-tert-butyl-2-phenylphenyl)-N-[8-[2-[12-dibenzofuran-4-yl-5,8,8,23,23,26,26-heptamethyl-15-(N-phenylanilino)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-5-yl]ethyl]-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl]-5,5,8,8,23,23,26,26-octamethyl-N,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine

12-(4-tert-butyl-2-phenylphenyl)-N-[8-[2-[12-dibenzofuran-4-yl-5,8,8,23,23,26,26-heptamethyl-15-(N-phenylanilino)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-5-yl]ethyl]-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl]-5,5,8,8,23,23,26,26-octamethyl-N,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine (PubChem CID 174044733) has the molecular formula C168H184B2N6OS2 and a molecular weight of 2389.12 g/mol. Its IUPAC name is 12-(4-tert-butyl-2-phenylphenyl)-N-[8-[2-[12-dibenzofuran-4-yl-5,8,8,23,23,26,26-heptamethyl-15-(N-phenylanilino)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-5-yl]ethyl]-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl]-5,5,8,8,23,23,26,26-octamethyl-N,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine.

Molecular Properties

• Compound Name: 12-(4-tert-butyl-2-phenylphenyl)-N-[8-[2-[12-dibenzofuran-4-yl-5,8,8,23,23,26,26-heptamethyl-15-(N-phenylanilino)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-5-yl]ethyl]-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl]-5,5,8,8,23,23,26,26-octamethyl-N,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine
• PubChem CID: 174044733
• Molecular Formula: C168H184B2N6OS2
• Molecular Weight: 2389.12 g/mol
• Exact Mass: 2387.42
• IUPAC Name: 12-(4-tert-butyl-2-phenylphenyl)-N-[8-[2-[12-dibenzofuran-4-yl-5,8,8,23,23,26,26-heptamethyl-15-(N-phenylanilino)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-5-yl]ethyl]-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl]-5,5,8,8,23,23,26,26-octamethyl-N,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5sc6cc7c(cc6c5N(c5ccc6c(c5)C(C)(C)CCC6(C)C)c5cc(N(c6ccc8c(c6)C(C)(C)CCC8(C)C)c6ccc8c(c6)C(C)(CCC6(C)CCC(C)(C)c9cc%10c(cc96)B6c9sc%11cc%12c(cc%11c9N(c9ccc%11c(c9)C(C)(C)CCC%11(C)C)c9cc(N(c%11ccccc%11)c%11ccccc%11)cc(c96)N%10c6cccc9c6oc6ccccc69)C(C)(C)CCC%12(C)C)CCC8(C)C)cc2c53)C(C)(C)CCC7(C)C)C(C)(C)CCC4(C)C)c(-c2ccccc2)c1
• InChI: InChI=1S/C168H184B2N6OS2/c1-152(2,3)102-56-65-134(113(84-102)101-46-37-34-38-47-101)175-136-97-126-125(162(22,23)74-75-163(126,24)25)95-132(136)169-145-139(174(108-60-63-118-122(87-108)159(16,17)71-68-155(118,8)9)147-114-93-123-128(99-143(114)178-150(147)169)164(26,27)76-72-160(123,18)19)90-110(92-140(145)175)172(105-57-61-116-120(85-105)157(12,13)69-66-153(116,4)5)106-58-64-119-130(88-106)167(32,80-78-156(119,10)11)82-83-168(33)81-79-166(30,31)127-98-137-133(96-131(127)168)170-146-138(89-109(171(103-48-39-35-40-49-103)104-50-41-36-42-51-104)91-141(146)176(137)135-54-45-53-112-111-52-43-44-55-142(111)177-149(112)135)173(107-59-62-117-121(86-107)158(14,15)70-67-154(117,6)7)148-115-94-124-129(100-144(115)179-151(148)170)165(28,29)77-73-161(124,20)21/h34-65,84-100H,66-83H2,1-33H3
• InChIKey: CUUPQQREKAIUOX-UHFFFAOYSA-N
• XLogP: 44.32
• TPSA: 32.58 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2389.12
LogP ≤ 5	44.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-(4-tert-butyl-2-phenylphenyl)-N-[8-[2-[12-dibenzofuran-4-yl-5,8,8,23,23,26,26-heptamethyl-15-(N-phenylanilino)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-5-yl]ethyl]-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl]-5,5,8,8,23,23,26,26-octamethyl-N,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine?

The IUPAC name of 12-(4-tert-butyl-2-phenylphenyl)-N-[8-[2-[12-dibenzofuran-4-yl-5,8,8,23,23,26,26-heptamethyl-15-(N-phenylanilino)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-5-yl]ethyl]-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl]-5,5,8,8,23,23,26,26-octamethyl-N,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine (CID 174044733) is 12-(4-tert-butyl-2-phenylphenyl)-N-[8-[2-[12-dibenzofuran-4-yl-5,8,8,23,23,26,26-heptamethyl-15-(N-phenylanilino)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-5-yl]ethyl]-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl]-5,5,8,8,23,23,26,26-octamethyl-N,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine.

What is the SMILES notation for 12-(4-tert-butyl-2-phenylphenyl)-N-[8-[2-[12-dibenzofuran-4-yl-5,8,8,23,23,26,26-heptamethyl-15-(N-phenylanilino)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-5-yl]ethyl]-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl]-5,5,8,8,23,23,26,26-octamethyl-N,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine?

The canonical SMILES for 12-(4-tert-butyl-2-phenylphenyl)-N-[8-[2-[12-dibenzofuran-4-yl-5,8,8,23,23,26,26-heptamethyl-15-(N-phenylanilino)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-5-yl]ethyl]-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl]-5,5,8,8,23,23,26,26-octamethyl-N,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5sc6cc7c(cc6c5N(c5ccc6c(c5)C(C)(C)CCC6(C)C)c5cc(N(c6ccc8c(c6)C(C)(C)CCC8(C)C)c6ccc8c(c6)C(C)(CCC6(C)CCC(C)(C)c9cc%10c(cc96)B6c9sc%11cc%12c(cc%11c9N(c9ccc%11c(c9)C(C)(C)CCC%11(C)C)c9cc(N(c%11ccccc%11)c%11ccccc%11)cc(c96)N%10c6cccc9c6oc6ccccc69)C(C)(C)CCC%12(C)C)CCC8(C)C)cc2c53)C(C)(C)CCC7(C)C)C(C)(C)CCC4(C)C)c(-c2ccccc2)c1.

What is the InChIKey of 12-(4-tert-butyl-2-phenylphenyl)-N-[8-[2-[12-dibenzofuran-4-yl-5,8,8,23,23,26,26-heptamethyl-15-(N-phenylanilino)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-5-yl]ethyl]-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl]-5,5,8,8,23,23,26,26-octamethyl-N,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine?

The InChIKey is CUUPQQREKAIUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C168H184B2N6OS2/c1-152(2,3)102-56-65-134(113(84-102)101-46-37-34-38-47-101)175-136-97-126-125(162(22,23)74-75-163(126,24)25)95-132(136)169-145-139(174(108-60-63-118-122(87-108)159(16,17)71-68-155(118,8)9)147-114-93-123-128(99-143(114)178-150(147)169)164(26,27)76-72-160(123,18)19)90-110(92-140(145)175)172(105-57-61-116-120(85-105)157(12,13)69-66-153(116,4)5)106-58-64-119-130(88-106)167(32,80-78-156(119,10)11)82-83-168(33)81-79-166(30,31)127-98-137-133(96-131(127)168)170-146-138(89-109(171(103-48-39-35-40-49-103)104-50-41-36-42-51-104)91-141(146)176(137)135-54-45-53-112-111-52-43-44-55-142(111)177-149(112)135)173(107-59-62-117-121(86-107)158(14,15)70-67-154(117,6)7)148-115-94-124-129(100-144(115)179-151(148)170)165(28,29)77-73-161(124,20)21/h34-65,84-100H,66-83H2,1-33H3.

What are the key properties of 12-(4-tert-butyl-2-phenylphenyl)-N-[8-[2-[12-dibenzofuran-4-yl-5,8,8,23,23,26,26-heptamethyl-15-(N-phenylanilino)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-5-yl]ethyl]-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl]-5,5,8,8,23,23,26,26-octamethyl-N,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine?

12-(4-tert-butyl-2-phenylphenyl)-N-[8-[2-[12-dibenzofuran-4-yl-5,8,8,23,23,26,26-heptamethyl-15-(N-phenylanilino)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-5-yl]ethyl]-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl]-5,5,8,8,23,23,26,26-octamethyl-N,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine has a molecular weight of 2389.12 g/mol, XLogP of 44.32, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-tert-butyl-2-phenylphenyl)-N-[8-[2-[12-dibenzofuran-4-yl-5,8,8,23,23,26,26-heptamethyl-15-(N-phenylanilino)-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-5-yl]ethyl]-5,5,8-trimethyl-6,7-dihydronaphthalen-2-yl]-5,5,8,8,23,23,26,26-octamethyl-N,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine is sourced from PubChem (CID 174044733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).