22-(2,4-difluorophenyl)-25-N,25-N,12,28-tetraphenyl-15-N-(2-phenylphenyl)-15-N-(4-phenylphenyl)-20-(trifluoromethyl)-18-thia-12,22,28-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(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine — IUPAC name, SMILES, InChIKey & properties

Name: 22-(2,4-difluorophenyl)-25-N,25-N,12,28-tetraphenyl-15-N-(2-phenylphenyl)-15-N-(4-phenylphenyl)-20-(trifluoromethyl)-18-thia-12,22,28-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(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-(2,4-difluorophenyl)-25-N,25-N,12,28-tetraphenyl-15-N-(2-phenylphenyl)-15-N-(4-phenylphenyl)-20-(trifluoromethyl)-18-thia-12,22,28-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(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

22-(2,4-difluorophenyl)-25-N,25-N,12,28-tetraphenyl-15-N-(2-phenylphenyl)-15-N-(4-phenylphenyl)-20-(trifluoromethyl)-18-thia-12,22,28-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(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (PubChem CID 164738081) has the molecular formula C85H54B2F5N5S and a molecular weight of 1294.08 g/mol. Its IUPAC name is 22-(2,4-difluorophenyl)-25-N,25-N,12,28-tetraphenyl-15-N-(2-phenylphenyl)-15-N-(4-phenylphenyl)-20-(trifluoromethyl)-18-thia-12,22,28-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(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

Molecular Properties

Compound Name	22-(2,4-difluorophenyl)-25-N,25-N,12,28-tetraphenyl-15-N-(2-phenylphenyl)-15-N-(4-phenylphenyl)-20-(trifluoromethyl)-18-thia-12,22,28-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(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
PubChem CID	164738081
Molecular Formula	C85H54B2F5N5S
Molecular Weight	1294.08 g/mol
Exact Mass	1293.42
IUPAC Name	22-(2,4-difluorophenyl)-25-N,25-N,12,28-tetraphenyl-15-N-(2-phenylphenyl)-15-N-(4-phenylphenyl)-20-(trifluoromethyl)-18-thia-12,22,28-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(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
SMILES	Fc1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3ccccc3N4c3ccccc3)c3cc4c(c(C(F)(F)F)c32)Sc2cc(N(c3ccc(-c5ccccc5)cc3)c3ccccc3-c3ccccc3)cc3c2B4c2ccccc2N3c2ccccc2)c(F)c1
InChI	InChI=1S/C85H54B2F5N5S/c88-58-45-48-75(71(89)49-58)97-77-51-64(93(59-29-11-3-12-30-59)60-31-13-4-14-32-60)50-76-81(77)86(67-38-20-23-41-73(67)95(76)61-33-15-5-16-34-61)69-54-70-84(80(83(69)97)85(90,91)92)98-79-53-65(52-78-82(79)87(70)68-39-21-24-42-74(68)96(78)62-35-17-6-18-36-62)94(63-46-43-56(44-47-63)55-25-7-1-8-26-55)72-40-22-19-37-66(72)57-27-9-2-10-28-57/h1-54H
InChIKey	DPTBHHRWEMQOIJ-UHFFFAOYSA-N
XLogP	20.10
TPSA	16.20 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	98
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1294.08
LogP ≤ 5	20.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Analyze 22-(2,4-difluorophenyl)-25-N,25-N,12,28-tetraphenyl-15-N-(2-phenylphenyl)-15-N-(4-phenylphenyl)-20-(trifluoromethyl)-18-thia-12,22,28-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(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-(2,4-difluorophenyl)-25-N,25-N,12,28-tetraphenyl-15-N-(2-phenylphenyl)-15-N-(4-phenylphenyl)-20-(trifluoromethyl)-18-thia-12,22,28-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(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The IUPAC name of 22-(2,4-difluorophenyl)-25-N,25-N,12,28-tetraphenyl-15-N-(2-phenylphenyl)-15-N-(4-phenylphenyl)-20-(trifluoromethyl)-18-thia-12,22,28-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(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (CID 164738081) is 22-(2,4-difluorophenyl)-25-N,25-N,12,28-tetraphenyl-15-N-(2-phenylphenyl)-15-N-(4-phenylphenyl)-20-(trifluoromethyl)-18-thia-12,22,28-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(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

What is the SMILES notation for 22-(2,4-difluorophenyl)-25-N,25-N,12,28-tetraphenyl-15-N-(2-phenylphenyl)-15-N-(4-phenylphenyl)-20-(trifluoromethyl)-18-thia-12,22,28-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(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The canonical SMILES for 22-(2,4-difluorophenyl)-25-N,25-N,12,28-tetraphenyl-15-N-(2-phenylphenyl)-15-N-(4-phenylphenyl)-20-(trifluoromethyl)-18-thia-12,22,28-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(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is Fc1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3ccccc3N4c3ccccc3)c3cc4c(c(C(F)(F)F)c32)Sc2cc(N(c3ccc(-c5ccccc5)cc3)c3ccccc3-c3ccccc3)cc3c2B4c2ccccc2N3c2ccccc2)c(F)c1.

What is the InChIKey of 22-(2,4-difluorophenyl)-25-N,25-N,12,28-tetraphenyl-15-N-(2-phenylphenyl)-15-N-(4-phenylphenyl)-20-(trifluoromethyl)-18-thia-12,22,28-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(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The InChIKey is DPTBHHRWEMQOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H54B2F5N5S/c88-58-45-48-75(71(89)49-58)97-77-51-64(93(59-29-11-3-12-30-59)60-31-13-4-14-32-60)50-76-81(77)86(67-38-20-23-41-73(67)95(76)61-33-15-5-16-34-61)69-54-70-84(80(83(69)97)85(90,91)92)98-79-53-65(52-78-82(79)87(70)68-39-21-24-42-74(68)96(78)62-35-17-6-18-36-62)94(63-46-43-56(44-47-63)55-25-7-1-8-26-55)72-40-22-19-37-66(72)57-27-9-2-10-28-57/h1-54H.

What are the key properties of 22-(2,4-difluorophenyl)-25-N,25-N,12,28-tetraphenyl-15-N-(2-phenylphenyl)-15-N-(4-phenylphenyl)-20-(trifluoromethyl)-18-thia-12,22,28-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(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-(2,4-difluorophenyl)-25-N,25-N,12,28-tetraphenyl-15-N-(2-phenylphenyl)-15-N-(4-phenylphenyl)-20-(trifluoromethyl)-18-thia-12,22,28-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(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is sourced from PubChem (CID 164738081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).