22-[2-(4-tert-butylphenyl)phenyl]-15-N-(2-cyclohexylphenyl)-25-N,25-N,28-triphenyl-15-N-(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-2,6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-tetradecaene-15,25-diamine — IUPAC name, SMILES, InChIKey & properties

Name: 22-[2-(4-tert-butylphenyl)phenyl]-15-N-(2-cyclohexylphenyl)-25-N,25-N,28-triphenyl-15-N-(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-2,6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-tetradecaene-15,25-diamine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 22-[2-(4-tert-butylphenyl)phenyl]-15-N-(2-cyclohexylphenyl)-25-N,25-N,28-triphenyl-15-N-(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-2,6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-tetradecaene-15,25-diamine

22-[2-(4-tert-butylphenyl)phenyl]-15-N-(2-cyclohexylphenyl)-25-N,25-N,28-triphenyl-15-N-(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-2,6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-tetradecaene-15,25-diamine (PubChem CID 164832933) has the molecular formula C88H72B2N4S2 and a molecular weight of 1271.33 g/mol. Its IUPAC name is 22-[2-(4-tert-butylphenyl)phenyl]-15-N-(2-cyclohexylphenyl)-25-N,25-N,28-triphenyl-15-N-(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-2,6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-tetradecaene-15,25-diamine.

Molecular Properties

Compound Name	22-[2-(4-tert-butylphenyl)phenyl]-15-N-(2-cyclohexylphenyl)-25-N,25-N,28-triphenyl-15-N-(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-2,6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-tetradecaene-15,25-diamine
PubChem CID	164832933
Molecular Formula	C88H72B2N4S2
Molecular Weight	1271.33 g/mol
Exact Mass	1270.54
IUPAC Name	22-[2-(4-tert-butylphenyl)phenyl]-15-N-(2-cyclohexylphenyl)-25-N,25-N,28-triphenyl-15-N-(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-2,6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-tetradecaene-15,25-diamine
SMILES	CC(C)(C)c1ccc(-c2ccccc2N2C3=CC4Sc5cc(N(c6ccc(-c7ccccc7)cc6)c6ccccc6C6CCCCC6)cc6c5B(c5ccccc5S6)C4C=C3B3c4ccccc4N(c4ccccc4)c4cc(N(c5ccccc5)c5ccccc5)cc2c43)cc1
InChI	InChI=1S/C88H72B2N4S2/c1-88(2,3)63-49-45-62(46-50-63)71-38-20-24-42-77(71)94-79-58-83-75(57-74(79)89-72-39-21-25-43-78(72)93(66-35-17-8-18-36-66)80-53-68(54-81(94)86(80)89)91(64-31-13-6-14-32-64)65-33-15-7-16-34-65)90-73-40-22-26-44-82(73)95-84-55-69(56-85(96-83)87(84)90)92(67-51-47-60(48-52-67)59-27-9-4-10-28-59)76-41-23-19-37-70(76)61-29-11-5-12-30-61/h4,6-10,13-28,31-58,61,75,83H,5,11-12,29-30H2,1-3H3
InChIKey	KANIRKRUEXOASR-UHFFFAOYSA-N
XLogP	21.83
TPSA	12.96 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	96
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1271.33
LogP ≤ 5	21.83
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-tert-butylphenyl)phenyl]-15-N-(2-cyclohexylphenyl)-25-N,25-N,28-triphenyl-15-N-(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-2,6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-tetradecaene-15,25-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-[2-(4-tert-butylphenyl)phenyl]-15-N-(2-cyclohexylphenyl)-25-N,25-N,28-triphenyl-15-N-(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-2,6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-tetradecaene-15,25-diamine?

The IUPAC name of 22-[2-(4-tert-butylphenyl)phenyl]-15-N-(2-cyclohexylphenyl)-25-N,25-N,28-triphenyl-15-N-(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-2,6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-tetradecaene-15,25-diamine (CID 164832933) is 22-[2-(4-tert-butylphenyl)phenyl]-15-N-(2-cyclohexylphenyl)-25-N,25-N,28-triphenyl-15-N-(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-2,6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-tetradecaene-15,25-diamine.

What is the SMILES notation for 22-[2-(4-tert-butylphenyl)phenyl]-15-N-(2-cyclohexylphenyl)-25-N,25-N,28-triphenyl-15-N-(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-2,6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-tetradecaene-15,25-diamine?

The canonical SMILES for 22-[2-(4-tert-butylphenyl)phenyl]-15-N-(2-cyclohexylphenyl)-25-N,25-N,28-triphenyl-15-N-(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-2,6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-tetradecaene-15,25-diamine is CC(C)(C)c1ccc(-c2ccccc2N2C3=CC4Sc5cc(N(c6ccc(-c7ccccc7)cc6)c6ccccc6C6CCCCC6)cc6c5B(c5ccccc5S6)C4C=C3B3c4ccccc4N(c4ccccc4)c4cc(N(c5ccccc5)c5ccccc5)cc2c43)cc1.

What is the InChIKey of 22-[2-(4-tert-butylphenyl)phenyl]-15-N-(2-cyclohexylphenyl)-25-N,25-N,28-triphenyl-15-N-(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-2,6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-tetradecaene-15,25-diamine?

The InChIKey is KANIRKRUEXOASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H72B2N4S2/c1-88(2,3)63-49-45-62(46-50-63)71-38-20-24-42-77(71)94-79-58-83-75(57-74(79)89-72-39-21-25-43-78(72)93(66-35-17-8-18-36-66)80-53-68(54-81(94)86(80)89)91(64-31-13-6-14-32-64)65-33-15-7-16-34-65)90-73-40-22-26-44-82(73)95-84-55-69(56-85(96-83)87(84)90)92(67-51-47-60(48-52-67)59-27-9-4-10-28-59)76-41-23-19-37-70(76)61-29-11-5-12-30-61/h4,6-10,13-28,31-58,61,75,83H,5,11-12,29-30H2,1-3H3.

What are the key properties of 22-[2-(4-tert-butylphenyl)phenyl]-15-N-(2-cyclohexylphenyl)-25-N,25-N,28-triphenyl-15-N-(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-2,6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-tetradecaene-15,25-diamine?

Where does this data come from?

All data for 22-[2-(4-tert-butylphenyl)phenyl]-15-N-(2-cyclohexylphenyl)-25-N,25-N,28-triphenyl-15-N-(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-2,6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-tetradecaene-15,25-diamine is sourced from PubChem (CID 164832933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).