25-tert-butyl-N-[4-[3-[[16-tert-butyl-1,9-dimethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-decaen-25-yl]methyl]phenyl]phenyl]-7,7,10,10-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-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-18-amine

C141H157B2N5S2 — CID 174044865

About 25-tert-butyl-N-[4-[3-[[16-tert-butyl-1,9-dimethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-decaen-25-yl]methyl]phenyl]phenyl]-7,7,10,10-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-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-18-amine

25-tert-butyl-N-[4-[3-[[16-tert-butyl-1,9-dimethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-decaen-25-yl]methyl]phenyl]phenyl]-7,7,10,10-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-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-18-amine (PubChem CID 174044865) has the molecular formula C141H157B2N5S2 and a molecular weight of 2007.60 g/mol. Its IUPAC name is 25-tert-butyl-N-[4-[3-[[16-tert-butyl-1,9-dimethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-decaen-25-yl]methyl]phenyl]phenyl]-7,7,10,10-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-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-18-amine.

Molecular Properties

• Compound Name: 25-tert-butyl-N-[4-[3-[[16-tert-butyl-1,9-dimethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-decaen-25-yl]methyl]phenyl]phenyl]-7,7,10,10-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-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-18-amine
• PubChem CID: 174044865
• Molecular Formula: C141H157B2N5S2
• Molecular Weight: 2007.60 g/mol
• Exact Mass: 2006.21
• IUPAC Name: 25-tert-butyl-N-[4-[3-[[16-tert-butyl-1,9-dimethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-decaen-25-yl]methyl]phenyl]phenyl]-7,7,10,10-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-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-18-amine
• SMILES: Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(sc4cc5c(cc14)C1(C)CCC5(Cc4cccc(-c5ccc(N(c6ccccc6)c6cc7c8c(c6)N(c6ccc9c(c6)C(C)(C)CCC9(C)C)c6c(sc9cc%10c(cc69)C(C)(C)CCC%10(C)C)B8c6cc(C(C)(C)C)ccc6N7c6cc7c(cc6C)C(C)(C)CCC7(C)C)cc5)c4)CC1)B3c1cc(C(C)(C)C)ccc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C141H157B2N5S2/c1-83-65-116-122-117(66-83)147(114-78-105-100(67-84(114)2)132(14,15)55-58-137(105,24)25)112-49-41-89(128(4,5)6)70-110(112)142(122)127-125(145(116)93-45-47-98-102(72-93)134(18,19)53-51-130(98,10)11)97-77-108-109(81-121(97)150-127)141(63-61-140(108,30)62-64-141)82-86-35-34-36-88(69-86)87-39-43-92(44-40-87)144(91-37-32-31-33-38-91)95-74-118-123-119(75-95)148(115-79-106-101(68-85(115)3)133(16,17)56-59-138(106,26)27)113-50-42-90(129(7,8)9)71-111(113)143(123)126-124(96-76-104-107(80-120(96)149-126)139(28,29)60-57-136(104,22)23)146(118)94-46-48-99-103(73-94)135(20,21)54-52-131(99,12)13/h31-50,65-81H,51-64,82H2,1-30H3
• InChIKey: FLCJBDZMDUNXGW-UHFFFAOYSA-N
• XLogP: 36.01
• TPSA: 16.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2007.60
LogP ≤ 5	36.01
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 25-tert-butyl-N-[4-[3-[[16-tert-butyl-1,9-dimethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-decaen-25-yl]methyl]phenyl]phenyl]-7,7,10,10-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-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-18-amine?

The IUPAC name of 25-tert-butyl-N-[4-[3-[[16-tert-butyl-1,9-dimethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-decaen-25-yl]methyl]phenyl]phenyl]-7,7,10,10-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-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-18-amine (CID 174044865) is 25-tert-butyl-N-[4-[3-[[16-tert-butyl-1,9-dimethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-decaen-25-yl]methyl]phenyl]phenyl]-7,7,10,10-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-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-18-amine.

What is the SMILES notation for 25-tert-butyl-N-[4-[3-[[16-tert-butyl-1,9-dimethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-decaen-25-yl]methyl]phenyl]phenyl]-7,7,10,10-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-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-18-amine?

The canonical SMILES for 25-tert-butyl-N-[4-[3-[[16-tert-butyl-1,9-dimethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-decaen-25-yl]methyl]phenyl]phenyl]-7,7,10,10-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-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-18-amine is Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(sc4cc5c(cc14)C1(C)CCC5(Cc4cccc(-c5ccc(N(c6ccccc6)c6cc7c8c(c6)N(c6ccc9c(c6)C(C)(C)CCC9(C)C)c6c(sc9cc%10c(cc69)C(C)(C)CCC%10(C)C)B8c6cc(C(C)(C)C)ccc6N7c6cc7c(cc6C)C(C)(C)CCC7(C)C)cc5)c4)CC1)B3c1cc(C(C)(C)C)ccc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C.

What is the InChIKey of 25-tert-butyl-N-[4-[3-[[16-tert-butyl-1,9-dimethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-decaen-25-yl]methyl]phenyl]phenyl]-7,7,10,10-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-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-18-amine?

The InChIKey is FLCJBDZMDUNXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C141H157B2N5S2/c1-83-65-116-122-117(66-83)147(114-78-105-100(67-84(114)2)132(14,15)55-58-137(105,24)25)112-49-41-89(128(4,5)6)70-110(112)142(122)127-125(145(116)93-45-47-98-102(72-93)134(18,19)53-51-130(98,10)11)97-77-108-109(81-121(97)150-127)141(63-61-140(108,30)62-64-141)82-86-35-34-36-88(69-86)87-39-43-92(44-40-87)144(91-37-32-31-33-38-91)95-74-118-123-119(75-95)148(115-79-106-101(68-85(115)3)133(16,17)56-59-138(106,26)27)113-50-42-90(129(7,8)9)71-111(113)143(123)126-124(96-76-104-107(80-120(96)149-126)139(28,29)60-57-136(104,22)23)146(118)94-46-48-99-103(73-94)135(20,21)54-52-131(99,12)13/h31-50,65-81H,51-64,82H2,1-30H3.

What are the key properties of 25-tert-butyl-N-[4-[3-[[16-tert-butyl-1,9-dimethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-decaen-25-yl]methyl]phenyl]phenyl]-7,7,10,10-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-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-18-amine?

25-tert-butyl-N-[4-[3-[[16-tert-butyl-1,9-dimethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-decaen-25-yl]methyl]phenyl]phenyl]-7,7,10,10-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-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-18-amine has a molecular weight of 2007.60 g/mol, XLogP of 36.01, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-N-[4-[3-[[16-tert-butyl-1,9-dimethyl-12-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-21-thia-6,12-diaza-19-boraoctacyclo[23.2.2.17,11.02,24.04,22.05,20.013,18.019,30]triaconta-2(24),3,5(20),7(30),8,10,13(18),14,16,22-decaen-25-yl]methyl]phenyl]phenyl]-7,7,10,10-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-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-18-amine is sourced from PubChem (CID 174044865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).