15-(2,6-diphenylpyrimidin-4-yl)-12,18-bis(4-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene

About 15-(2,6-diphenylpyrimidin-4-yl)-12,18-bis(4-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene

15-(2,6-diphenylpyrimidin-4-yl)-12,18-bis(4-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene (PubChem CID 174118399) has the molecular formula C66H43BN4 and a molecular weight of 902.91 g/mol. Its IUPAC name is 15-(2,6-diphenylpyrimidin-4-yl)-12,18-bis(4-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene.

Molecular Properties

Compound Name	15-(2,6-diphenylpyrimidin-4-yl)-12,18-bis(4-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
PubChem CID	174118399
Molecular Formula	C66H43BN4
Molecular Weight	902.91 g/mol
Exact Mass	902.36
IUPAC Name	15-(2,6-diphenylpyrimidin-4-yl)-12,18-bis(4-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
SMILES	c1ccc(-c2ccc(N3c4cc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc5c4B(c4c3ccc3ccccc43)c3c(ccc4ccccc34)N5c3ccc(-c4ccccc4)cc3)cc2)cc1
InChI	InChI=1S/C66H43BN4/c1-5-17-44(18-6-1)46-29-35-53(36-30-46)70-59-39-33-48-21-13-15-27-55(48)63(59)67-64-56-28-16-14-22-49(56)34-40-60(64)71(54-37-31-47(32-38-54)45-19-7-2-8-20-45)62-42-52(41-61(70)65(62)67)58-43-57(50-23-9-3-10-24-50)68-66(69-58)51-25-11-4-12-26-51/h1-43H
InChIKey	FNFIDDYUDIUNII-UHFFFAOYSA-N
XLogP	15.20
TPSA	32.26 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	71
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.91
LogP ≤ 5	15.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 15-(2,6-diphenylpyrimidin-4-yl)-12,18-bis(4-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?

The IUPAC name of 15-(2,6-diphenylpyrimidin-4-yl)-12,18-bis(4-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene (CID 174118399) is 15-(2,6-diphenylpyrimidin-4-yl)-12,18-bis(4-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene.

What is the SMILES notation for 15-(2,6-diphenylpyrimidin-4-yl)-12,18-bis(4-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?

The canonical SMILES for 15-(2,6-diphenylpyrimidin-4-yl)-12,18-bis(4-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene is c1ccc(-c2ccc(N3c4cc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc5c4B(c4c3ccc3ccccc43)c3c(ccc4ccccc34)N5c3ccc(-c4ccccc4)cc3)cc2)cc1.

What is the InChIKey of 15-(2,6-diphenylpyrimidin-4-yl)-12,18-bis(4-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?

The InChIKey is FNFIDDYUDIUNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H43BN4/c1-5-17-44(18-6-1)46-29-35-53(36-30-46)70-59-39-33-48-21-13-15-27-55(48)63(59)67-64-56-28-16-14-22-49(56)34-40-60(64)71(54-37-31-47(32-38-54)45-19-7-2-8-20-45)62-42-52(41-61(70)65(62)67)58-43-57(50-23-9-3-10-24-50)68-66(69-58)51-25-11-4-12-26-51/h1-43H.

What are the key properties of 15-(2,6-diphenylpyrimidin-4-yl)-12,18-bis(4-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene?

15-(2,6-diphenylpyrimidin-4-yl)-12,18-bis(4-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene has a molecular weight of 902.91 g/mol, XLogP of 15.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(2,6-diphenylpyrimidin-4-yl)-12,18-bis(4-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene is sourced from PubChem (CID 174118399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).