17,19-ditert-butyl-9,27-bis(4-tert-butylphenyl)-24-methyl-N,N,5,30-tetraphenyl-18-oxa-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaen-12-amine — IUPAC name, SMILES, InChIKey & properties

Name: 17,19-ditert-butyl-9,27-bis(4-tert-butylphenyl)-24-methyl-N,N,5,30-tetraphenyl-18-oxa-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaen-12-amine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 17,19-ditert-butyl-9,27-bis(4-tert-butylphenyl)-24-methyl-N,N,5,30-tetraphenyl-18-oxa-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaen-12-amine

17,19-ditert-butyl-9,27-bis(4-tert-butylphenyl)-24-methyl-N,N,5,30-tetraphenyl-18-oxa-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaen-12-amine (PubChem CID 174140645) has the molecular formula C87H79B2N5O and a molecular weight of 1232.25 g/mol. Its IUPAC name is 17,19-ditert-butyl-9,27-bis(4-tert-butylphenyl)-24-methyl-N,N,5,30-tetraphenyl-18-oxa-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaen-12-amine.

Molecular Properties

Compound Name	17,19-ditert-butyl-9,27-bis(4-tert-butylphenyl)-24-methyl-N,N,5,30-tetraphenyl-18-oxa-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaen-12-amine
PubChem CID	174140645
Molecular Formula	C87H79B2N5O
Molecular Weight	1232.25 g/mol
Exact Mass	1231.65
IUPAC Name	17,19-ditert-butyl-9,27-bis(4-tert-butylphenyl)-24-methyl-N,N,5,30-tetraphenyl-18-oxa-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaen-12-amine
SMILES	Cc1cc2c3c(c1)N1c4c(ccc5c4N(c4cc(N(c6ccccc6)c6ccccc6)cc6c4B5c4cc(-c5ccccc5)ccc4N6c4ccc(C(C)(C)C)cc4)c4c(C(C)(C)C)oc(C(C)(C)C)c41)B3c1ccc(-c3ccccc3)cc1N2c1ccc(C(C)(C)C)cc1
InChI	InChI=1S/C87H79B2N5O/c1-54-48-72-76-73(49-54)93-78-67(88(76)66-44-34-58(56-28-20-15-21-29-56)51-71(66)92(72)64-42-38-60(39-43-64)85(5,6)7)45-46-68-79(78)94(81-80(93)82(86(8,9)10)95-83(81)87(11,12)13)75-53-65(90(61-30-22-16-23-31-61)62-32-24-17-25-33-62)52-74-77(75)89(68)69-50-57(55-26-18-14-19-27-55)35-47-70(69)91(74)63-40-36-59(37-41-63)84(2,3)4/h14-53H,1-13H3
InChIKey	MRSIGBUILSNWFC-UHFFFAOYSA-N
XLogP	20.06
TPSA	29.34 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	95
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1232.25
LogP ≤ 5	20.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Analyze 17,19-ditert-butyl-9,27-bis(4-tert-butylphenyl)-24-methyl-N,N,5,30-tetraphenyl-18-oxa-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaen-12-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17,19-ditert-butyl-9,27-bis(4-tert-butylphenyl)-24-methyl-N,N,5,30-tetraphenyl-18-oxa-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaen-12-amine?

The IUPAC name of 17,19-ditert-butyl-9,27-bis(4-tert-butylphenyl)-24-methyl-N,N,5,30-tetraphenyl-18-oxa-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaen-12-amine (CID 174140645) is 17,19-ditert-butyl-9,27-bis(4-tert-butylphenyl)-24-methyl-N,N,5,30-tetraphenyl-18-oxa-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaen-12-amine.

What is the SMILES notation for 17,19-ditert-butyl-9,27-bis(4-tert-butylphenyl)-24-methyl-N,N,5,30-tetraphenyl-18-oxa-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaen-12-amine?

The canonical SMILES for 17,19-ditert-butyl-9,27-bis(4-tert-butylphenyl)-24-methyl-N,N,5,30-tetraphenyl-18-oxa-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaen-12-amine is Cc1cc2c3c(c1)N1c4c(ccc5c4N(c4cc(N(c6ccccc6)c6ccccc6)cc6c4B5c4cc(-c5ccccc5)ccc4N6c4ccc(C(C)(C)C)cc4)c4c(C(C)(C)C)oc(C(C)(C)C)c41)B3c1ccc(-c3ccccc3)cc1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 17,19-ditert-butyl-9,27-bis(4-tert-butylphenyl)-24-methyl-N,N,5,30-tetraphenyl-18-oxa-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaen-12-amine?

The InChIKey is MRSIGBUILSNWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H79B2N5O/c1-54-48-72-76-73(49-54)93-78-67(88(76)66-44-34-58(56-28-20-15-21-29-56)51-71(66)92(72)64-42-38-60(39-43-64)85(5,6)7)45-46-68-79(78)94(81-80(93)82(86(8,9)10)95-83(81)87(11,12)13)75-53-65(90(61-30-22-16-23-31-61)62-32-24-17-25-33-62)52-74-77(75)89(68)69-50-57(55-26-18-14-19-27-55)35-47-70(69)91(74)63-40-36-59(37-41-63)84(2,3)4/h14-53H,1-13H3.

What are the key properties of 17,19-ditert-butyl-9,27-bis(4-tert-butylphenyl)-24-methyl-N,N,5,30-tetraphenyl-18-oxa-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaen-12-amine?

Where does this data come from?

All data for 17,19-ditert-butyl-9,27-bis(4-tert-butylphenyl)-24-methyl-N,N,5,30-tetraphenyl-18-oxa-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaen-12-amine is sourced from PubChem (CID 174140645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).