22-(2-fluoro-6-phenylphenyl)-12,28-diphenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-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-fluoro-6-phenylphenyl)-12,28-diphenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-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-fluoro-6-phenylphenyl)-12,28-diphenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-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-fluoro-6-phenylphenyl)-12,28-diphenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-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 164738078) has the molecular formula C102H68B2FN5S and a molecular weight of 1436.39 g/mol. Its IUPAC name is 22-(2-fluoro-6-phenylphenyl)-12,28-diphenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-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-fluoro-6-phenylphenyl)-12,28-diphenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-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	164738078
Molecular Formula	C102H68B2FN5S
Molecular Weight	1436.39 g/mol
Exact Mass	1435.54
IUPAC Name	22-(2-fluoro-6-phenylphenyl)-12,28-diphenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-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	Fc1cccc(-c2ccccc2)c1N1c2cc3c(cc2B2c4ccccc4N(c4ccccc4)c4cc(N(c5ccc(-c6ccccc6)cc5)c5ccccc5-c5ccccc5)cc1c42)B1c2ccccc2N(c2ccccc2)c2cc(N(c4ccc(-c5ccccc5)cc4)c4ccccc4-c4ccccc4)cc(c21)S3
InChI	InChI=1S/C102H68B2FN5S/c105-89-50-30-47-84(75-39-16-5-17-40-75)102(89)110-94-68-98-88(104-86-49-25-29-54-93(86)109(77-43-20-7-21-44-77)97-65-81(66-99(111-98)101(97)104)107(79-61-57-72(58-62-79)70-33-10-2-11-34-70)91-52-27-23-46-83(91)74-37-14-4-15-38-74)67-87(94)103-85-48-24-28-53-92(85)108(76-41-18-6-19-42-76)95-63-80(64-96(110)100(95)103)106(78-59-55-71(56-60-78)69-31-8-1-9-32-69)90-51-26-22-45-82(90)73-35-12-3-13-36-73/h1-68H
InChIKey	DQKOHXYWNSDKGA-UHFFFAOYSA-N
XLogP	23.95
TPSA	16.20 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	14
Heavy Atoms	111
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1436.39
LogP ≤ 5	23.95
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-fluoro-6-phenylphenyl)-12,28-diphenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-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-fluoro-6-phenylphenyl)-12,28-diphenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-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-fluoro-6-phenylphenyl)-12,28-diphenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-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 164738078) is 22-(2-fluoro-6-phenylphenyl)-12,28-diphenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-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-fluoro-6-phenylphenyl)-12,28-diphenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-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-fluoro-6-phenylphenyl)-12,28-diphenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-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 Fc1cccc(-c2ccccc2)c1N1c2cc3c(cc2B2c4ccccc4N(c4ccccc4)c4cc(N(c5ccc(-c6ccccc6)cc5)c5ccccc5-c5ccccc5)cc1c42)B1c2ccccc2N(c2ccccc2)c2cc(N(c4ccc(-c5ccccc5)cc4)c4ccccc4-c4ccccc4)cc(c21)S3.

What is the InChIKey of 22-(2-fluoro-6-phenylphenyl)-12,28-diphenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-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 DQKOHXYWNSDKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H68B2FN5S/c105-89-50-30-47-84(75-39-16-5-17-40-75)102(89)110-94-68-98-88(104-86-49-25-29-54-93(86)109(77-43-20-7-21-44-77)97-65-81(66-99(111-98)101(97)104)107(79-61-57-72(58-62-79)70-33-10-2-11-34-70)91-52-27-23-46-83(91)74-37-14-4-15-38-74)67-87(94)103-85-48-24-28-53-92(85)108(76-41-18-6-19-42-76)95-63-80(64-96(110)100(95)103)106(78-59-55-71(56-60-78)69-31-8-1-9-32-69)90-51-26-22-45-82(90)73-35-12-3-13-36-73/h1-68H.

What are the key properties of 22-(2-fluoro-6-phenylphenyl)-12,28-diphenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-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-fluoro-6-phenylphenyl)-12,28-diphenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-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 164738078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).