20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,9,9-triphenyl-24,31-dioxa-9λ4-thia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaen-17-amine

C63H52BN3O2S — CID 174137112

About 20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,9,9-triphenyl-24,31-dioxa-9λ4-thia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaen-17-amine

20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,9,9-triphenyl-24,31-dioxa-9λ4-thia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaen-17-amine (PubChem CID 174137112) has the molecular formula C63H52BN3O2S and a molecular weight of 926.01 g/mol. Its IUPAC name is 20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,9,9-triphenyl-24,31-dioxa-9λ4-thia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaen-17-amine.

Molecular Properties

• Compound Name: 20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,9,9-triphenyl-24,31-dioxa-9λ4-thia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaen-17-amine
• PubChem CID: 174137112
• Molecular Formula: C63H52BN3O2S
• Molecular Weight: 926.01 g/mol
• Exact Mass: 925.39
• IUPAC Name: 20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,9,9-triphenyl-24,31-dioxa-9λ4-thia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaen-17-amine
• SMILES: Cc1cc2c(cc1N1c3cc4c(cc3B3c5c(cc(Nc6ccccc6)cc51)-c1cccc5c1N3c1ccccc1S5(c1ccccc1)c1ccccc1)Oc1ccccc1O4)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C63H52BN3O2S/c1-40-34-47-48(63(4,5)33-32-62(47,2)3)37-51(40)66-52-39-57-56(68-54-28-16-17-29-55(54)69-57)38-49(52)64-60-46(35-42(36-53(60)66)65-41-20-9-6-10-21-41)45-26-19-31-59-61(45)67(64)50-27-15-18-30-58(50)70(59,43-22-11-7-12-23-43)44-24-13-8-14-25-44/h6-31,34-39,65H,32-33H2,1-5H3
• InChIKey: WYNBGWHTZKFEKQ-UHFFFAOYSA-N
• XLogP: 16.35
• TPSA: 36.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.01
LogP ≤ 5	16.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,9,9-triphenyl-24,31-dioxa-9λ4-thia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaen-17-amine?

The IUPAC name of 20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,9,9-triphenyl-24,31-dioxa-9λ4-thia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaen-17-amine (CID 174137112) is 20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,9,9-triphenyl-24,31-dioxa-9λ4-thia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaen-17-amine.

What is the SMILES notation for 20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,9,9-triphenyl-24,31-dioxa-9λ4-thia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaen-17-amine?

The canonical SMILES for 20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,9,9-triphenyl-24,31-dioxa-9λ4-thia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaen-17-amine is Cc1cc2c(cc1N1c3cc4c(cc3B3c5c(cc(Nc6ccccc6)cc51)-c1cccc5c1N3c1ccccc1S5(c1ccccc1)c1ccccc1)Oc1ccccc1O4)C(C)(C)CCC2(C)C.

What is the InChIKey of 20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,9,9-triphenyl-24,31-dioxa-9λ4-thia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaen-17-amine?

The InChIKey is WYNBGWHTZKFEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H52BN3O2S/c1-40-34-47-48(63(4,5)33-32-62(47,2)3)37-51(40)66-52-39-57-56(68-54-28-16-17-29-55(54)69-57)38-49(52)64-60-46(35-42(36-53(60)66)65-41-20-9-6-10-21-41)45-26-19-31-59-61(45)67(64)50-27-15-18-30-58(50)70(59,43-22-11-7-12-23-43)44-24-13-8-14-25-44/h6-31,34-39,65H,32-33H2,1-5H3.

What are the key properties of 20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,9,9-triphenyl-24,31-dioxa-9λ4-thia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaen-17-amine?

20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,9,9-triphenyl-24,31-dioxa-9λ4-thia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaen-17-amine has a molecular weight of 926.01 g/mol, XLogP of 16.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 20-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-N,9,9-triphenyl-24,31-dioxa-9λ4-thia-2,20-diaza-1-boranonacyclo[17.15.1.12,10.03,8.015,35.021,34.023,32.025,30.014,36]hexatriaconta-3,5,7,10,12,14(36),15(35),16,18,21,23(32),25,27,29,33-pentadecaen-17-amine is sourced from PubChem (CID 174137112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).