19,20,20-trimethyl-10-phenyl-21,28,29-trioxa-9,11,30-triaza-22-boraheptacyclo[21.3.1.13,26.18,12.119,22.02,7.013,18]triaconta-1(26),2(7),3,5,8,10,12(30),13,15,17,23(27),24-dodecaene

C32H24BN3O3 — CID 156643457

IUPAC19,20,20-trimethyl-10-phenyl-21,28,29-trioxa-9,11,30-triaza-22-boraheptacyclo[21.3.1.13,26.18,12.119,22.02,7.013,18]triaconta-1(26),2(7),3,5,8,10,12(30),13,15,17,23(27),24-dodecaene
SMILESCC1(C)OB2OC1(C)c1ccccc1-c1nc(-c3ccccc3)nc(n1)-c1cccc3oc4ccc2cc4c13
InChIInChI=1S/C32H24BN3O3/c1-31(2)32(3)24-14-8-7-12-21(24)29-34-28(19-10-5-4-6-11-19)35-30(36-29)22-13-9-15-26-27(22)23-18-20(33(38-31)39-32)16-17-25(23)37-26/h4-18H,1-3H3
InChIKeyDWFFBKJZLQSWPN-UHFFFAOYSA-N
MW509.37 g/mol
LogP6.52
Rot. Bonds1

About 19,20,20-trimethyl-10-phenyl-21,28,29-trioxa-9,11,30-triaza-22-boraheptacyclo[21.3.1.13,26.18,12.119,22.02,7.013,18]triaconta-1(26),2(7),3,5,8,10,12(30),13,15,17,23(27),24-dodecaene

19,20,20-trimethyl-10-phenyl-21,28,29-trioxa-9,11,30-triaza-22-boraheptacyclo[21.3.1.13,26.18,12.119,22.02,7.013,18]triaconta-1(26),2(7),3,5,8,10,12(30),13,15,17,23(27),24-dodecaene (PubChem CID 156643457) has the molecular formula C32H24BN3O3 and a molecular weight of 509.37 g/mol. Its IUPAC name is 19,20,20-trimethyl-10-phenyl-21,28,29-trioxa-9,11,30-triaza-22-boraheptacyclo[21.3.1.13,26.18,12.119,22.02,7.013,18]triaconta-1(26),2(7),3,5,8,10,12(30),13,15,17,23(27),24-dodecaene.

Molecular Properties

Compound Name19,20,20-trimethyl-10-phenyl-21,28,29-trioxa-9,11,30-triaza-22-boraheptacyclo[21.3.1.13,26.18,12.119,22.02,7.013,18]triaconta-1(26),2(7),3,5,8,10,12(30),13,15,17,23(27),24-dodecaene
PubChem CID156643457
Molecular FormulaC32H24BN3O3
Molecular Weight509.37 g/mol
Exact Mass509.19
IUPAC Name19,20,20-trimethyl-10-phenyl-21,28,29-trioxa-9,11,30-triaza-22-boraheptacyclo[21.3.1.13,26.18,12.119,22.02,7.013,18]triaconta-1(26),2(7),3,5,8,10,12(30),13,15,17,23(27),24-dodecaene
SMILESCC1(C)OB2OC1(C)c1ccccc1-c1nc(-c3ccccc3)nc(n1)-c1cccc3oc4ccc2cc4c13
InChIInChI=1S/C32H24BN3O3/c1-31(2)32(3)24-14-8-7-12-21(24)29-34-28(19-10-5-4-6-11-19)35-30(36-29)22-13-9-15-26-27(22)23-18-20(33(38-31)39-32)16-17-25(23)37-26/h4-18H,1-3H3
InChIKeyDWFFBKJZLQSWPN-UHFFFAOYSA-N
XLogP6.52
TPSA70.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.37
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 19,20,20-trimethyl-10-phenyl-21,28,29-trioxa-9,11,30-triaza-22-boraheptacyclo[21.3.1.13,26.18,12.119,22.02,7.013,18]triaconta-1(26),2(7),3,5,8,10,12(30),13,15,17,23(27),24-dodecaene with MolForge

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Related Compounds

2-(8-bromodibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazine
CID 157145103
2-phenyl-6-(3-phenylphenyl)-4-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-1-ium
CID 142509831
11-phenyl-12-[4-phenyl-6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
CID 165166724
2-[8-(9,9-dimethylfluoren-3-yl)dibenzofuran-1-yl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 153369020
9-[3-[4-phenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 147372231
2-dibenzofuran-2-yl-4-[8-(9,9-dimethylfluoren-2-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
CID 153368936
2-[8-[4-[4-(9,9-dimethylfluoren-4-yl)phenyl]phenyl]dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 153369225
2-[5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-9,9-dimethylfluoren-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 166565485
2,4-diphenyl-6-(8-phenyldibenzofuran-1-yl)-1,3,5-triazine
CID 125480081
2,4-diphenyl-6-[8-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazine
CID 146600650
2-[8-[4-(9,9-dimethylfluoren-1-yl)phenyl]dibenzofuran-1-yl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 166002481
2-[8-[4-(9,9-dimethylfluoren-1-yl)phenyl]dibenzofuran-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 166003177

Frequently Asked Questions

What is the IUPAC name of 19,20,20-trimethyl-10-phenyl-21,28,29-trioxa-9,11,30-triaza-22-boraheptacyclo[21.3.1.13,26.18,12.119,22.02,7.013,18]triaconta-1(26),2(7),3,5,8,10,12(30),13,15,17,23(27),24-dodecaene?
The IUPAC name of 19,20,20-trimethyl-10-phenyl-21,28,29-trioxa-9,11,30-triaza-22-boraheptacyclo[21.3.1.13,26.18,12.119,22.02,7.013,18]triaconta-1(26),2(7),3,5,8,10,12(30),13,15,17,23(27),24-dodecaene (CID 156643457) is 19,20,20-trimethyl-10-phenyl-21,28,29-trioxa-9,11,30-triaza-22-boraheptacyclo[21.3.1.13,26.18,12.119,22.02,7.013,18]triaconta-1(26),2(7),3,5,8,10,12(30),13,15,17,23(27),24-dodecaene.
What is the SMILES notation for 19,20,20-trimethyl-10-phenyl-21,28,29-trioxa-9,11,30-triaza-22-boraheptacyclo[21.3.1.13,26.18,12.119,22.02,7.013,18]triaconta-1(26),2(7),3,5,8,10,12(30),13,15,17,23(27),24-dodecaene?
The canonical SMILES for 19,20,20-trimethyl-10-phenyl-21,28,29-trioxa-9,11,30-triaza-22-boraheptacyclo[21.3.1.13,26.18,12.119,22.02,7.013,18]triaconta-1(26),2(7),3,5,8,10,12(30),13,15,17,23(27),24-dodecaene is CC1(C)OB2OC1(C)c1ccccc1-c1nc(-c3ccccc3)nc(n1)-c1cccc3oc4ccc2cc4c13.
What is the InChIKey of 19,20,20-trimethyl-10-phenyl-21,28,29-trioxa-9,11,30-triaza-22-boraheptacyclo[21.3.1.13,26.18,12.119,22.02,7.013,18]triaconta-1(26),2(7),3,5,8,10,12(30),13,15,17,23(27),24-dodecaene?
The InChIKey is DWFFBKJZLQSWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24BN3O3/c1-31(2)32(3)24-14-8-7-12-21(24)29-34-28(19-10-5-4-6-11-19)35-30(36-29)22-13-9-15-26-27(22)23-18-20(33(38-31)39-32)16-17-25(23)37-26/h4-18H,1-3H3.
What are the key properties of 19,20,20-trimethyl-10-phenyl-21,28,29-trioxa-9,11,30-triaza-22-boraheptacyclo[21.3.1.13,26.18,12.119,22.02,7.013,18]triaconta-1(26),2(7),3,5,8,10,12(30),13,15,17,23(27),24-dodecaene?
19,20,20-trimethyl-10-phenyl-21,28,29-trioxa-9,11,30-triaza-22-boraheptacyclo[21.3.1.13,26.18,12.119,22.02,7.013,18]triaconta-1(26),2(7),3,5,8,10,12(30),13,15,17,23(27),24-dodecaene has a molecular weight of 509.37 g/mol, XLogP of 6.52, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 19,20,20-trimethyl-10-phenyl-21,28,29-trioxa-9,11,30-triaza-22-boraheptacyclo[21.3.1.13,26.18,12.119,22.02,7.013,18]triaconta-1(26),2(7),3,5,8,10,12(30),13,15,17,23(27),24-dodecaene is sourced from PubChem (CID 156643457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).