5-naphthalen-1-yl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C34H28BNO4 — CID 160511798

IUPAC5-naphthalen-1-yl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
SMILESCC1(C)OB(c2ccc3c(c2)Oc2cccc4c2N3c2ccc(-c3cccc5ccccc35)cc2O4)OC1(C)C
InChIInChI=1S/C34H28BNO4/c1-33(2)34(3,4)40-35(39-33)23-16-18-27-31(20-23)38-29-14-8-13-28-32(29)36(27)26-17-15-22(19-30(26)37-28)25-12-7-10-21-9-5-6-11-24(21)25/h5-20H,1-4H3
InChIKeyGCGKASGJZSWGRP-UHFFFAOYSA-N
MW525.41 g/mol
LogP8.49
Rot. Bonds2

About 5-naphthalen-1-yl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

5-naphthalen-1-yl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 160511798) has the molecular formula C34H28BNO4 and a molecular weight of 525.41 g/mol. Its IUPAC name is 5-naphthalen-1-yl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

Compound Name5-naphthalen-1-yl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
PubChem CID160511798
Molecular FormulaC34H28BNO4
Molecular Weight525.41 g/mol
Exact Mass525.21
IUPAC Name5-naphthalen-1-yl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
SMILESCC1(C)OB(c2ccc3c(c2)Oc2cccc4c2N3c2ccc(-c3cccc5ccccc35)cc2O4)OC1(C)C
InChIInChI=1S/C34H28BNO4/c1-33(2)34(3,4)40-35(39-33)23-16-18-27-31(20-23)38-29-14-8-13-28-32(29)36(27)26-17-15-22(19-30(26)37-28)25-12-7-10-21-9-5-6-11-24(21)25/h5-20H,1-4H3
InChIKeyGCGKASGJZSWGRP-UHFFFAOYSA-N
XLogP8.49
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.41
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-naphthalen-1-yl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene with MolForge

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Related Compounds

4,4,5,5-tetramethyl-2-(8-naphthalen-1-ylnaphthalen-2-yl)-1,3,2-dioxaborolane
CID 176598706
10-naphthalen-2-yl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxazine
CID 142744128
14,14-dimethyl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-oxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 67951191
4,4,5,5-tetramethyl-2-[6-(4-phenylnaphthalen-1-yl)naphthalen-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[6-(5-phenylnaphthalen-1-yl)naphthalen-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[6-(6-phenylnaphthalen-1-yl)naphthalen-2-yl]-1,3,2-dioxaborolane
CID 165019998
4,4,5,5-tetramethyl-2-[3-[3-[6-(2-naphthalen-1-ylphenyl)naphthalen-2-yl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 174246089
2-[4-dibenzothiophen-1-yl-3-(4-naphthalen-1-ylphenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171439364
2-(4-anthracen-1-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 175317560
2,4-dinaphthalen-1-yl-6-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine
CID 140901959
2-(3-chloro-4-dibenzo-p-dioxin-2-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 174258908
2-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)dibenzo-p-dioxin
CID 134166054
4,4,5,5-tetramethyl-2-[6-(4-phenylnaphthalen-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[6-(5-phenylnaphthalen-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[6-(6-phenylnaphthalen-2-yl)naphthalen-2-yl]-1,3,2-dioxaborolane
CID 165021116
4,4,5,5-tetramethyl-2-[3-(4-phenylnaphthalen-1-yl)phenyl]-1,3,2-dioxaborolane
CID 162429693

Frequently Asked Questions

What is the IUPAC name of 5-naphthalen-1-yl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The IUPAC name of 5-naphthalen-1-yl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 160511798) is 5-naphthalen-1-yl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.
What is the SMILES notation for 5-naphthalen-1-yl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The canonical SMILES for 5-naphthalen-1-yl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CC1(C)OB(c2ccc3c(c2)Oc2cccc4c2N3c2ccc(-c3cccc5ccccc35)cc2O4)OC1(C)C.
What is the InChIKey of 5-naphthalen-1-yl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
The InChIKey is GCGKASGJZSWGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28BNO4/c1-33(2)34(3,4)40-35(39-33)23-16-18-27-31(20-23)38-29-14-8-13-28-32(29)36(27)26-17-15-22(19-30(26)37-28)25-12-7-10-21-9-5-6-11-24(21)25/h5-20H,1-4H3.
What are the key properties of 5-naphthalen-1-yl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?
5-naphthalen-1-yl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 525.41 g/mol, XLogP of 8.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-naphthalen-1-yl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 160511798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).