8,13,47,52-tetratert-butyl-20-N,20-N,30-N,30-N,40-N,40-N,23,27,33,37-decakis(3,5-dimethylphenyl)-17,23,27,33,37,43-hexaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2,4(24),6,8,10(63),11(16),12,14,18(62),19,21,25,28,30,32(59),34,36(56),38,40,42(61),44(49),45,47,50(60),51,53,57-heptacosaene-20,30,40-triamine

C150H146B3N9 — CID 162713810

About 8,13,47,52-tetratert-butyl-20-N,20-N,30-N,30-N,40-N,40-N,23,27,33,37-decakis(3,5-dimethylphenyl)-17,23,27,33,37,43-hexaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2,4(24),6,8,10(63),11(16),12,14,18(62),19,21,25,28,30,32(59),34,36(56),38,40,42(61),44(49),45,47,50(60),51,53,57-heptacosaene-20,30,40-triamine

8,13,47,52-tetratert-butyl-20-N,20-N,30-N,30-N,40-N,40-N,23,27,33,37-decakis(3,5-dimethylphenyl)-17,23,27,33,37,43-hexaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2,4(24),6,8,10(63),11(16),12,14,18(62),19,21,25,28,30,32(59),34,36(56),38,40,42(61),44(49),45,47,50(60),51,53,57-heptacosaene-20,30,40-triamine (PubChem CID 162713810) has the molecular formula C150H146B3N9 and a molecular weight of 2107.32 g/mol. Its IUPAC name is 8,13,47,52-tetratert-butyl-20-N,20-N,30-N,30-N,40-N,40-N,23,27,33,37-decakis(3,5-dimethylphenyl)-17,23,27,33,37,43-hexaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2,4(24),6,8,10(63),11(16),12,14,18(62),19,21,25,28,30,32(59),34,36(56),38,40,42(61),44(49),45,47,50(60),51,53,57-heptacosaene-20,30,40-triamine.

Molecular Properties

• Compound Name: 8,13,47,52-tetratert-butyl-20-N,20-N,30-N,30-N,40-N,40-N,23,27,33,37-decakis(3,5-dimethylphenyl)-17,23,27,33,37,43-hexaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2,4(24),6,8,10(63),11(16),12,14,18(62),19,21,25,28,30,32(59),34,36(56),38,40,42(61),44(49),45,47,50(60),51,53,57-heptacosaene-20,30,40-triamine
• PubChem CID: 162713810
• Molecular Formula: C150H146B3N9
• Molecular Weight: 2107.32 g/mol
• Exact Mass: 2106.20
• IUPAC Name: 8,13,47,52-tetratert-butyl-20-N,20-N,30-N,30-N,40-N,40-N,23,27,33,37-decakis(3,5-dimethylphenyl)-17,23,27,33,37,43-hexaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2,4(24),6,8,10(63),11(16),12,14,18(62),19,21,25,28,30,32(59),34,36(56),38,40,42(61),44(49),45,47,50(60),51,53,57-heptacosaene-20,30,40-triamine
• SMILES: Cc1cc(C)cc(N(c2cc(C)cc(C)c2)c2cc3c4c(c2)N(c2cc(C)cc(C)c2)c2cc5c(cc2B4c2cc4c(cc2N3c2cc(C)cc(C)c2)N(c2cc(C)cc(C)c2)c2cc(N(c3cc(C)cc(C)c3)c3cc(C)cc(C)c3)cc3c2B4c2cc(C(C)(C)C)cc4c6cc(C(C)(C)C)ccc6n-3c24)B2c3c(cc(N(c4cc(C)cc(C)c4)c4cc(C)cc(C)c4)cc3-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc2c43)N5c2cc(C)cc(C)c2)c1
• InChI: InChI=1S/C150H146B3N9/c1-83-37-84(2)48-107(47-83)154(108-49-85(3)38-86(4)50-108)117-73-136-142-137(74-117)158(114-61-97(15)44-98(16)62-114)133-82-135-127(153-129-72-106(150(30,31)32)70-123-121-68-104(148(24,25)26)34-36-131(121)162(146(123)129)141-78-119(76-139(144(141)153)160(135)116-65-101(19)46-102(20)66-116)156(111-55-91(9)41-92(10)56-111)112-57-93(11)42-94(12)58-112)80-125(133)151(142)124-79-126-134(81-132(124)157(136)113-59-95(13)43-96(14)60-113)159(115-63-99(17)45-100(18)64-115)138-75-118(155(109-51-87(5)39-88(6)52-109)110-53-89(7)40-90(8)54-110)77-140-143(138)152(126)128-71-105(149(27,28)29)69-122-120-67-103(147(21,22)23)33-35-130(120)161(140)145(122)128/h33-82H,1-32H3
• InChIKey: QVNYHESJKZBQEE-UHFFFAOYSA-N
• XLogP: 34.96
• TPSA: 32.54 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2107.32
LogP ≤ 5	34.96
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 8,13,47,52-tetratert-butyl-20-N,20-N,30-N,30-N,40-N,40-N,23,27,33,37-decakis(3,5-dimethylphenyl)-17,23,27,33,37,43-hexaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2,4(24),6,8,10(63),11(16),12,14,18(62),19,21,25,28,30,32(59),34,36(56),38,40,42(61),44(49),45,47,50(60),51,53,57-heptacosaene-20,30,40-triamine?

The IUPAC name of 8,13,47,52-tetratert-butyl-20-N,20-N,30-N,30-N,40-N,40-N,23,27,33,37-decakis(3,5-dimethylphenyl)-17,23,27,33,37,43-hexaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2,4(24),6,8,10(63),11(16),12,14,18(62),19,21,25,28,30,32(59),34,36(56),38,40,42(61),44(49),45,47,50(60),51,53,57-heptacosaene-20,30,40-triamine (CID 162713810) is 8,13,47,52-tetratert-butyl-20-N,20-N,30-N,30-N,40-N,40-N,23,27,33,37-decakis(3,5-dimethylphenyl)-17,23,27,33,37,43-hexaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2,4(24),6,8,10(63),11(16),12,14,18(62),19,21,25,28,30,32(59),34,36(56),38,40,42(61),44(49),45,47,50(60),51,53,57-heptacosaene-20,30,40-triamine.

What is the SMILES notation for 8,13,47,52-tetratert-butyl-20-N,20-N,30-N,30-N,40-N,40-N,23,27,33,37-decakis(3,5-dimethylphenyl)-17,23,27,33,37,43-hexaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2,4(24),6,8,10(63),11(16),12,14,18(62),19,21,25,28,30,32(59),34,36(56),38,40,42(61),44(49),45,47,50(60),51,53,57-heptacosaene-20,30,40-triamine?

The canonical SMILES for 8,13,47,52-tetratert-butyl-20-N,20-N,30-N,30-N,40-N,40-N,23,27,33,37-decakis(3,5-dimethylphenyl)-17,23,27,33,37,43-hexaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2,4(24),6,8,10(63),11(16),12,14,18(62),19,21,25,28,30,32(59),34,36(56),38,40,42(61),44(49),45,47,50(60),51,53,57-heptacosaene-20,30,40-triamine is Cc1cc(C)cc(N(c2cc(C)cc(C)c2)c2cc3c4c(c2)N(c2cc(C)cc(C)c2)c2cc5c(cc2B4c2cc4c(cc2N3c2cc(C)cc(C)c2)N(c2cc(C)cc(C)c2)c2cc(N(c3cc(C)cc(C)c3)c3cc(C)cc(C)c3)cc3c2B4c2cc(C(C)(C)C)cc4c6cc(C(C)(C)C)ccc6n-3c24)B2c3c(cc(N(c4cc(C)cc(C)c4)c4cc(C)cc(C)c4)cc3-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)cc2c43)N5c2cc(C)cc(C)c2)c1.

What is the InChIKey of 8,13,47,52-tetratert-butyl-20-N,20-N,30-N,30-N,40-N,40-N,23,27,33,37-decakis(3,5-dimethylphenyl)-17,23,27,33,37,43-hexaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2,4(24),6,8,10(63),11(16),12,14,18(62),19,21,25,28,30,32(59),34,36(56),38,40,42(61),44(49),45,47,50(60),51,53,57-heptacosaene-20,30,40-triamine?

The InChIKey is QVNYHESJKZBQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C150H146B3N9/c1-83-37-84(2)48-107(47-83)154(108-49-85(3)38-86(4)50-108)117-73-136-142-137(74-117)158(114-61-97(15)44-98(16)62-114)133-82-135-127(153-129-72-106(150(30,31)32)70-123-121-68-104(148(24,25)26)34-36-131(121)162(146(123)129)141-78-119(76-139(144(141)153)160(135)116-65-101(19)46-102(20)66-116)156(111-55-91(9)41-92(10)56-111)112-57-93(11)42-94(12)58-112)80-125(133)151(142)124-79-126-134(81-132(124)157(136)113-59-95(13)43-96(14)60-113)159(115-63-99(17)45-100(18)64-115)138-75-118(155(109-51-87(5)39-88(6)52-109)110-53-89(7)40-90(8)54-110)77-140-143(138)152(126)128-71-105(149(27,28)29)69-122-120-67-103(147(21,22)23)33-35-130(120)161(140)145(122)128/h33-82H,1-32H3.

What are the key properties of 8,13,47,52-tetratert-butyl-20-N,20-N,30-N,30-N,40-N,40-N,23,27,33,37-decakis(3,5-dimethylphenyl)-17,23,27,33,37,43-hexaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2,4(24),6,8,10(63),11(16),12,14,18(62),19,21,25,28,30,32(59),34,36(56),38,40,42(61),44(49),45,47,50(60),51,53,57-heptacosaene-20,30,40-triamine?

8,13,47,52-tetratert-butyl-20-N,20-N,30-N,30-N,40-N,40-N,23,27,33,37-decakis(3,5-dimethylphenyl)-17,23,27,33,37,43-hexaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2,4(24),6,8,10(63),11(16),12,14,18(62),19,21,25,28,30,32(59),34,36(56),38,40,42(61),44(49),45,47,50(60),51,53,57-heptacosaene-20,30,40-triamine has a molecular weight of 2107.32 g/mol, XLogP of 34.96, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8,13,47,52-tetratert-butyl-20-N,20-N,30-N,30-N,40-N,40-N,23,27,33,37-decakis(3,5-dimethylphenyl)-17,23,27,33,37,43-hexaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2,4(24),6,8,10(63),11(16),12,14,18(62),19,21,25,28,30,32(59),34,36(56),38,40,42(61),44(49),45,47,50(60),51,53,57-heptacosaene-20,30,40-triamine is sourced from PubChem (CID 162713810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).