5,5,8,8,12,12,28-heptamethyl-23-phenyl-19-(3-phenylphenyl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaene

About 5,5,8,8,12,12,28-heptamethyl-23-phenyl-19-(3-phenylphenyl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaene

5,5,8,8,12,12,28-heptamethyl-23-phenyl-19-(3-phenylphenyl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaene (PubChem CID 174016958) has the molecular formula C54H49BN2 and a molecular weight of 736.81 g/mol. Its IUPAC name is 5,5,8,8,12,12,28-heptamethyl-23-phenyl-19-(3-phenylphenyl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaene.

Molecular Properties

Compound Name	5,5,8,8,12,12,28-heptamethyl-23-phenyl-19-(3-phenylphenyl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaene
PubChem CID	174016958
Molecular Formula	C54H49BN2
Molecular Weight	736.81 g/mol
Exact Mass	736.40
IUPAC Name	5,5,8,8,12,12,28-heptamethyl-23-phenyl-19-(3-phenylphenyl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaene
SMILES	Cc1cc2c3c(c1)N1c4cc5c(cc4C(C)(C)c4cccc(c41)B3N(c1cccc(-c3ccccc3)c1)c1ccc(-c3ccccc3)cc1-2)C(C)(C)CCC5(C)C
InChI	InChI=1S/C54H49BN2/c1-34-28-41-40-31-38(36-18-12-9-13-19-36)24-25-47(40)57(39-21-14-20-37(30-39)35-16-10-8-11-17-35)55-46-23-15-22-42-51(46)56(49(29-34)50(41)55)48-33-44-43(32-45(48)54(42,6)7)52(2,3)26-27-53(44,4)5/h8-25,28-33H,26-27H2,1-7H3
InChIKey	BJBQXBDHYJVXAD-UHFFFAOYSA-N
XLogP	13.02
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	3
Heavy Atoms	57
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.81
LogP ≤ 5	13.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5,5,8,8,12,12,28-heptamethyl-23-phenyl-19-(3-phenylphenyl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaene?

The IUPAC name of 5,5,8,8,12,12,28-heptamethyl-23-phenyl-19-(3-phenylphenyl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaene (CID 174016958) is 5,5,8,8,12,12,28-heptamethyl-23-phenyl-19-(3-phenylphenyl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaene.

What is the SMILES notation for 5,5,8,8,12,12,28-heptamethyl-23-phenyl-19-(3-phenylphenyl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaene?

The canonical SMILES for 5,5,8,8,12,12,28-heptamethyl-23-phenyl-19-(3-phenylphenyl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaene is Cc1cc2c3c(c1)N1c4cc5c(cc4C(C)(C)c4cccc(c41)B3N(c1cccc(-c3ccccc3)c1)c1ccc(-c3ccccc3)cc1-2)C(C)(C)CCC5(C)C.

What is the InChIKey of 5,5,8,8,12,12,28-heptamethyl-23-phenyl-19-(3-phenylphenyl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaene?

The InChIKey is BJBQXBDHYJVXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H49BN2/c1-34-28-41-40-31-38(36-18-12-9-13-19-36)24-25-47(40)57(39-21-14-20-37(30-39)35-16-10-8-11-17-35)55-46-23-15-22-42-51(46)56(49(29-34)50(41)55)48-33-44-43(32-45(48)54(42,6)7)52(2,3)26-27-53(44,4)5/h8-25,28-33H,26-27H2,1-7H3.

What are the key properties of 5,5,8,8,12,12,28-heptamethyl-23-phenyl-19-(3-phenylphenyl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaene?

5,5,8,8,12,12,28-heptamethyl-23-phenyl-19-(3-phenylphenyl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaene has a molecular weight of 736.81 g/mol, XLogP of 13.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,8,8,12,12,28-heptamethyl-23-phenyl-19-(3-phenylphenyl)-1,19-diaza-18-boraoctacyclo[15.13.1.118,26.02,11.04,9.013,31.020,25.030,32]dotriaconta-2(11),3,9,13,15,17(31),20(25),21,23,26(32),27,29-dodecaene is sourced from PubChem (CID 174016958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).