22-[2,6-bis(4-tert-butylphenyl)phenyl]-25-N,28-bis[2-(4-tert-butylphenyl)phenyl]-15-N,15-N,25-N,18-tetraphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),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]-25-N,28-bis[2-(4-tert-butylphenyl)phenyl]-15-N,15-N,25-N,18-tetraphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),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]-25-N,28-bis[2-(4-tert-butylphenyl)phenyl]-15-N,15-N,25-N,18-tetraphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

22-[2,6-bis(4-tert-butylphenyl)phenyl]-25-N,28-bis[2-(4-tert-butylphenyl)phenyl]-15-N,15-N,25-N,18-tetraphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (PubChem CID 164937950) has the molecular formula C112H97B2N5S and a molecular weight of 1566.73 g/mol. Its IUPAC name is 22-[2,6-bis(4-tert-butylphenyl)phenyl]-25-N,28-bis[2-(4-tert-butylphenyl)phenyl]-15-N,15-N,25-N,18-tetraphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

Molecular Properties

Compound Name	22-[2,6-bis(4-tert-butylphenyl)phenyl]-25-N,28-bis[2-(4-tert-butylphenyl)phenyl]-15-N,15-N,25-N,18-tetraphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
PubChem CID	164937950
Molecular Formula	C112H97B2N5S
Molecular Weight	1566.73 g/mol
Exact Mass	1565.77
IUPAC Name	22-[2,6-bis(4-tert-butylphenyl)phenyl]-25-N,28-bis[2-(4-tert-butylphenyl)phenyl]-15-N,15-N,25-N,18-tetraphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
SMILES	CC(C)(C)c1ccc(-c2ccccc2N(c2ccccc2)c2cc3c4c(c2)N(c2c(-c5ccc(C(C)(C)C)cc5)cccc2-c2ccc(C(C)(C)C)cc2)c2cc5c(cc2B4c2ccccc2N3c2ccccc2-c2ccc(C(C)(C)C)cc2)B2c3ccccc3Sc3cc(N(c4ccccc4)c4ccccc4)cc(c32)N5c2ccccc2)cc1
InChI	InChI=1S/C112H97B2N5S/c1-109(2,3)78-60-52-74(53-61-78)88-42-25-29-48-96(88)116(84-38-21-15-22-39-84)86-68-101-106-102(69-86)119(108-90(76-56-64-80(65-57-76)111(7,8)9)44-33-45-91(108)77-58-66-81(67-59-77)112(10,11)12)100-73-99-94(72-95(100)113(106)92-46-27-31-50-98(92)118(101)97-49-30-26-43-89(97)75-54-62-79(63-55-75)110(4,5)6)114-93-47-28-32-51-104(93)120-105-71-87(70-103(107(105)114)117(99)85-40-23-16-24-41-85)115(82-34-17-13-18-35-82)83-36-19-14-20-37-83/h13-73H,1-12H3
InChIKey	AEUKZIZXEZYQHY-UHFFFAOYSA-N
XLogP	27.33
TPSA	16.20 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	13
Heavy Atoms	120
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1566.73
LogP ≤ 5	27.33
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]-25-N,28-bis[2-(4-tert-butylphenyl)phenyl]-15-N,15-N,25-N,18-tetraphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),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]-25-N,28-bis[2-(4-tert-butylphenyl)phenyl]-15-N,15-N,25-N,18-tetraphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The IUPAC name of 22-[2,6-bis(4-tert-butylphenyl)phenyl]-25-N,28-bis[2-(4-tert-butylphenyl)phenyl]-15-N,15-N,25-N,18-tetraphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (CID 164937950) is 22-[2,6-bis(4-tert-butylphenyl)phenyl]-25-N,28-bis[2-(4-tert-butylphenyl)phenyl]-15-N,15-N,25-N,18-tetraphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),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]-25-N,28-bis[2-(4-tert-butylphenyl)phenyl]-15-N,15-N,25-N,18-tetraphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The canonical SMILES for 22-[2,6-bis(4-tert-butylphenyl)phenyl]-25-N,28-bis[2-(4-tert-butylphenyl)phenyl]-15-N,15-N,25-N,18-tetraphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is CC(C)(C)c1ccc(-c2ccccc2N(c2ccccc2)c2cc3c4c(c2)N(c2c(-c5ccc(C(C)(C)C)cc5)cccc2-c2ccc(C(C)(C)C)cc2)c2cc5c(cc2B4c2ccccc2N3c2ccccc2-c2ccc(C(C)(C)C)cc2)B2c3ccccc3Sc3cc(N(c4ccccc4)c4ccccc4)cc(c32)N5c2ccccc2)cc1.

What is the InChIKey of 22-[2,6-bis(4-tert-butylphenyl)phenyl]-25-N,28-bis[2-(4-tert-butylphenyl)phenyl]-15-N,15-N,25-N,18-tetraphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The InChIKey is AEUKZIZXEZYQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H97B2N5S/c1-109(2,3)78-60-52-74(53-61-78)88-42-25-29-48-96(88)116(84-38-21-15-22-39-84)86-68-101-106-102(69-86)119(108-90(76-56-64-80(65-57-76)111(7,8)9)44-33-45-91(108)77-58-66-81(67-59-77)112(10,11)12)100-73-99-94(72-95(100)113(106)92-46-27-31-50-98(92)118(101)97-49-30-26-43-89(97)75-54-62-79(63-55-75)110(4,5)6)114-93-47-28-32-51-104(93)120-105-71-87(70-103(107(105)114)117(99)85-40-23-16-24-41-85)115(82-34-17-13-18-35-82)83-36-19-14-20-37-83/h13-73H,1-12H3.

What are the key properties of 22-[2,6-bis(4-tert-butylphenyl)phenyl]-25-N,28-bis[2-(4-tert-butylphenyl)phenyl]-15-N,15-N,25-N,18-tetraphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),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]-25-N,28-bis[2-(4-tert-butylphenyl)phenyl]-15-N,15-N,25-N,18-tetraphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is sourced from PubChem (CID 164937950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).