22-(2-fluoro-6-phenylphenyl)-25-N,25-N,12,28-tetraphenyl-15-N,15-N-bis(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-fluoro-6-phenylphenyl)-25-N,25-N,12,28-tetraphenyl-15-N,15-N-bis(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-fluoro-6-phenylphenyl)-25-N,25-N,12,28-tetraphenyl-15-N,15-N-bis(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-fluoro-6-phenylphenyl)-25-N,25-N,12,28-tetraphenyl-15-N,15-N-bis(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 164738315) has the molecular formula C91H59B2F4N5S and a molecular weight of 1352.19 g/mol. Its IUPAC name is 22-(2-fluoro-6-phenylphenyl)-25-N,25-N,12,28-tetraphenyl-15-N,15-N-bis(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-fluoro-6-phenylphenyl)-25-N,25-N,12,28-tetraphenyl-15-N,15-N-bis(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	164738315
Molecular Formula	C91H59B2F4N5S
Molecular Weight	1352.19 g/mol
Exact Mass	1351.46
IUPAC Name	22-(2-fluoro-6-phenylphenyl)-25-N,25-N,12,28-tetraphenyl-15-N,15-N-bis(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	Fc1cccc(-c2ccccc2)c1N1c2cc(N(c3ccccc3)c3ccccc3)cc3c2B(c2ccccc2N3c2ccccc2)c2cc3c(c(C(F)(F)F)c21)Sc1cc(N(c2ccc(-c4ccccc4)cc2)c2ccc(-c4ccccc4)cc2)cc2c1B3c1ccccc1N2c1ccccc1
InChI	InChI=1S/C91H59B2F4N5S/c94-78-44-26-41-73(64-31-12-3-13-32-64)88(78)102-82-56-71(98(65-33-14-4-15-34-65)66-35-16-5-17-36-66)55-81-86(82)92(74-42-22-24-45-79(74)100(81)67-37-18-6-19-38-67)76-59-77-90(85(89(76)102)91(95,96)97)103-84-58-72(57-83-87(84)93(77)75-43-23-25-46-80(75)101(83)68-39-20-7-21-40-68)99(69-51-47-62(48-52-69)60-27-8-1-9-28-60)70-53-49-63(50-54-70)61-29-10-2-11-30-61/h1-59H
InChIKey	UDJASHOUEFEGOB-UHFFFAOYSA-N
XLogP	21.63
TPSA	16.20 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	103
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1352.19
LogP ≤ 5	21.63
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)-25-N,25-N,12,28-tetraphenyl-15-N,15-N-bis(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-fluoro-6-phenylphenyl)-25-N,25-N,12,28-tetraphenyl-15-N,15-N-bis(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-fluoro-6-phenylphenyl)-25-N,25-N,12,28-tetraphenyl-15-N,15-N-bis(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 164738315) is 22-(2-fluoro-6-phenylphenyl)-25-N,25-N,12,28-tetraphenyl-15-N,15-N-bis(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-fluoro-6-phenylphenyl)-25-N,25-N,12,28-tetraphenyl-15-N,15-N-bis(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-fluoro-6-phenylphenyl)-25-N,25-N,12,28-tetraphenyl-15-N,15-N-bis(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 Fc1cccc(-c2ccccc2)c1N1c2cc(N(c3ccccc3)c3ccccc3)cc3c2B(c2ccccc2N3c2ccccc2)c2cc3c(c(C(F)(F)F)c21)Sc1cc(N(c2ccc(-c4ccccc4)cc2)c2ccc(-c4ccccc4)cc2)cc2c1B3c1ccccc1N2c1ccccc1.

What is the InChIKey of 22-(2-fluoro-6-phenylphenyl)-25-N,25-N,12,28-tetraphenyl-15-N,15-N-bis(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 UDJASHOUEFEGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H59B2F4N5S/c94-78-44-26-41-73(64-31-12-3-13-32-64)88(78)102-82-56-71(98(65-33-14-4-15-34-65)66-35-16-5-17-36-66)55-81-86(82)92(74-42-22-24-45-79(74)100(81)67-37-18-6-19-38-67)76-59-77-90(85(89(76)102)91(95,96)97)103-84-58-72(57-83-87(84)93(77)75-43-23-25-46-80(75)101(83)68-39-20-7-21-40-68)99(69-51-47-62(48-52-69)60-27-8-1-9-28-60)70-53-49-63(50-54-70)61-29-10-2-11-30-61/h1-59H.

What are the key properties of 22-(2-fluoro-6-phenylphenyl)-25-N,25-N,12,28-tetraphenyl-15-N,15-N-bis(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-fluoro-6-phenylphenyl)-25-N,25-N,12,28-tetraphenyl-15-N,15-N-bis(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 164738315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).