22-[2,6-bis(4-tert-butylphenyl)phenyl]-28-phenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine — IUPAC name, SMILES, InChIKey & properties

Name: 22-[2,6-bis(4-tert-butylphenyl)phenyl]-28-phenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 22-[2,6-bis(4-tert-butylphenyl)phenyl]-28-phenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

22-[2,6-bis(4-tert-butylphenyl)phenyl]-28-phenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (PubChem CID 164832856) has the molecular formula C110H84B2N4S2 and a molecular weight of 1547.67 g/mol. Its IUPAC name is 22-[2,6-bis(4-tert-butylphenyl)phenyl]-28-phenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

Molecular Properties

Compound Name	22-[2,6-bis(4-tert-butylphenyl)phenyl]-28-phenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
PubChem CID	164832856
Molecular Formula	C110H84B2N4S2
Molecular Weight	1547.67 g/mol
Exact Mass	1546.63
IUPAC Name	22-[2,6-bis(4-tert-butylphenyl)phenyl]-28-phenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
SMILES	CC(C)(C)c1ccc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5)c5cc(N(c6ccc(-c7ccccc7)cc6)c6ccccc6-c6ccccc6)cc2c53)B2c3ccccc3Sc3cc(N(c5ccc(-c6ccccc6)cc5)c5ccccc5-c5ccccc5)cc(c32)S4)cc1
InChI	InChI=1S/C110H84B2N4S2/c1-109(2,3)81-59-51-79(52-60-81)90-43-30-44-91(80-53-61-82(62-54-80)110(4,5)6)108(90)116-99-72-103-95(112-93-46-25-29-50-102(93)117-104-69-87(70-105(118-103)107(104)112)114(85-65-57-76(58-66-85)74-33-14-8-15-34-74)97-48-27-23-42-89(97)78-37-18-10-19-38-78)71-94(99)111-92-45-24-28-49-98(92)115(83-39-20-11-21-40-83)100-67-86(68-101(116)106(100)111)113(84-63-55-75(56-64-84)73-31-12-7-13-32-73)96-47-26-22-41-88(96)77-35-16-9-17-36-77/h7-72H,1-6H3
InChIKey	ZOUAJTHBUALHCB-UHFFFAOYSA-N
XLogP	26.75
TPSA	12.96 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	14
Heavy Atoms	118
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1547.67
LogP ≤ 5	26.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Analyze 22-[2,6-bis(4-tert-butylphenyl)phenyl]-28-phenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-[2,6-bis(4-tert-butylphenyl)phenyl]-28-phenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The IUPAC name of 22-[2,6-bis(4-tert-butylphenyl)phenyl]-28-phenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (CID 164832856) is 22-[2,6-bis(4-tert-butylphenyl)phenyl]-28-phenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

What is the SMILES notation for 22-[2,6-bis(4-tert-butylphenyl)phenyl]-28-phenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The canonical SMILES for 22-[2,6-bis(4-tert-butylphenyl)phenyl]-28-phenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is CC(C)(C)c1ccc(-c2cccc(-c3ccc(C(C)(C)C)cc3)c2N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5)c5cc(N(c6ccc(-c7ccccc7)cc6)c6ccccc6-c6ccccc6)cc2c53)B2c3ccccc3Sc3cc(N(c5ccc(-c6ccccc6)cc5)c5ccccc5-c5ccccc5)cc(c32)S4)cc1.

What is the InChIKey of 22-[2,6-bis(4-tert-butylphenyl)phenyl]-28-phenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The InChIKey is ZOUAJTHBUALHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H84B2N4S2/c1-109(2,3)81-59-51-79(52-60-81)90-43-30-44-91(80-53-61-82(62-54-80)110(4,5)6)108(90)116-99-72-103-95(112-93-46-25-29-50-102(93)117-104-69-87(70-105(118-103)107(104)112)114(85-65-57-76(58-66-85)74-33-14-8-15-34-74)97-48-27-23-42-89(97)78-37-18-10-19-38-78)71-94(99)111-92-45-24-28-49-98(92)115(83-39-20-11-21-40-83)100-67-86(68-101(116)106(100)111)113(84-63-55-75(56-64-84)73-31-12-7-13-32-73)96-47-26-22-41-88(96)77-35-16-9-17-36-77/h7-72H,1-6H3.

What are the key properties of 22-[2,6-bis(4-tert-butylphenyl)phenyl]-28-phenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

Where does this data come from?

All data for 22-[2,6-bis(4-tert-butylphenyl)phenyl]-28-phenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is sourced from PubChem (CID 164832856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).